==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 31-AUG-10 2XPY . COMPND 2 MOLECULE: LEUKOTRIENE A-4 HYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SACCHAROMYCES CEREVISIAE; . AUTHOR C.HELGSTRAND,M.HASAN,H.USYAL,J.Z.HAEGGSTROM,M.M.G.M.THUNNISS . 628 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26231.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 441 70.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 3.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 82 13.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.5 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 . 40 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 81 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 193 30.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 2.4 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 1 1 3 0 0 2 3 3 1 1 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 3 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 0 0 PARALLEL BRIDGES PER LADDER . 2 4 3 1 1 0 2 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 2 1 1 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 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 40 A M 0 0 118 0, 0.0 429,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -7.8 6.9 86.9 15.3 2 41 A L - 0 0 20 1,-0.1 5,-0.0 2,-0.1 428,-0.0 -0.256 360.0-100.4 -76.7 153.6 8.4 87.3 11.8 3 42 A P >> - 0 0 26 0, 0.0 3,-1.3 0, 0.0 4,-1.2 -0.291 32.7-118.1 -60.9 149.2 11.4 89.4 10.5 4 43 A L H 3> S+ 0 0 127 1,-0.3 4,-2.4 2,-0.2 5,-0.3 0.845 105.5 75.8 -61.9 -36.6 10.6 92.7 8.8 5 44 A S H 34 S+ 0 0 37 1,-0.3 -1,-0.3 2,-0.2 4,-0.1 0.739 113.9 22.1 -49.3 -26.6 12.1 91.5 5.5 6 45 A I H <4 S+ 0 0 0 -3,-1.3 4,-0.4 2,-0.1 -1,-0.3 0.506 111.1 70.4-121.5 -10.2 9.1 89.3 4.9 7 46 A E H >< S+ 0 0 78 -4,-1.2 3,-0.8 -3,-0.2 -2,-0.2 0.848 97.2 56.8 -70.4 -35.7 6.5 91.0 7.1 8 47 A Q T 3< S+ 0 0 120 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.1 0.834 105.7 50.7 -62.4 -31.8 6.6 93.8 4.5 9 48 A R T 3 S+ 0 0 107 -5,-0.3 -1,-0.2 -4,-0.1 -2,-0.2 0.650 84.7 120.3 -77.6 -15.7 5.7 91.3 1.8 10 49 A R < - 0 0 64 -3,-0.8 4,-0.1 -4,-0.4 -3,-0.1 -0.321 60.4-129.4 -68.0 129.4 2.8 89.9 3.8 11 50 A P - 0 0 34 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.168 21.1-110.9 -69.0 161.6 -0.7 90.1 2.1 12 51 A S S S+ 0 0 118 1,-0.1 2,-0.4 0, 0.0 -2,-0.1 0.905 103.3 21.9 -66.3 -43.3 -3.8 91.6 3.8 13 52 A R S S- 0 0 156 2,-0.1 4,-0.3 4,-0.0 -1,-0.1 -0.956 86.8-119.3-118.8 147.0 -5.5 88.1 4.0 14 53 A S S S+ 0 0 46 -2,-0.4 2,-0.1 2,-0.1 3,-0.0 -0.954 93.2 61.1-119.4 147.0 -3.9 84.7 3.9 15 54 A P S S- 0 0 33 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 0.398 103.7-118.5 -63.1 135.1 -4.1 82.3 2.0 16 55 A E - 0 0 37 -2,-0.1 -2,-0.1 1,-0.1 -6,-0.0 -0.110 35.8 -94.0 -47.7 143.1 -2.8 84.8 -0.5 17 56 A Y - 0 0 91 -4,-0.3 2,-0.9 1,-0.1 -1,-0.1 -0.333 34.6-124.0 -63.3 144.7 -5.3 85.4 -3.3 18 57 A D > - 0 0 1 1,-0.2 3,-1.3 -3,-0.1 -1,-0.1 -0.798 21.8-171.9 -97.3 101.1 -4.8 83.3 -6.4 19 58 A Q T 3 S+ 0 0 70 -2,-0.9 -1,-0.2 1,-0.3 294,-0.0 0.724 76.7 75.1 -63.2 -22.0 -4.4 85.6 -9.5 20 59 A S T 3 S+ 0 0 2 355,-0.0 2,-0.4 2,-0.0 -1,-0.3 0.339 86.1 75.0 -77.9 8.0 -4.5 82.6 -11.8 21 60 A T < - 0 0 7 -3,-1.3 77,-0.1 2,-0.1 139,-0.1 -0.959 55.2-165.1-122.3 142.5 -8.3 82.1 -11.4 22 61 A L + 0 0 26 -2,-0.4 2,-0.1 75,-0.2 -1,-0.1 0.474 66.0 100.7 -93.5 -7.1 -11.1 84.1 -12.9 23 62 A S S S- 0 0 1 134,-0.1 2,-1.0 1,-0.1 3,-0.2 -0.397 79.1-125.8 -80.6 153.7 -13.6 82.5 -10.4 24 63 A N > + 0 0 11 44,-1.1 3,-1.6 1,-0.2 -1,-0.1 -0.456 49.0 155.1 -94.5 62.7 -14.8 84.2 -7.3 25 64 A Y G > + 0 0 11 -2,-1.0 3,-1.8 1,-0.3 -1,-0.2 0.802 59.4 69.4 -62.8 -32.1 -13.8 81.3 -5.1 26 65 A K G 3 S+ 0 0 81 1,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.745 93.5 61.0 -56.2 -23.6 -13.4 83.4 -1.9 27 66 A D G < S+ 0 0 61 -3,-1.6 30,-2.3 29,-0.1 2,-0.3 0.311 102.9 50.0 -92.8 5.5 -17.2 83.9 -1.8 28 67 A F E < -A 56 0A 15 -3,-1.8 2,-0.5 28,-0.2 28,-0.2 -0.952 61.2-142.1-139.8 157.1 -18.2 80.2 -1.5 29 68 A A E -A 55 0A 28 26,-2.3 26,-2.1 -2,-0.3 2,-1.0 -0.997 25.7-140.5-111.6 127.9 -17.6 77.1 0.4 30 69 A V E -A 54 0A 23 -2,-0.5 136,-0.3 134,-0.2 24,-0.2 -0.778 21.9-179.9 -87.8 104.1 -17.7 74.1 -1.9 31 70 A L E - 0 0 81 22,-2.4 135,-0.4 -2,-1.0 2,-0.3 0.868 65.3 -14.1 -75.9 -32.8 -19.5 71.5 0.2 32 71 A H E -A 53 0A 36 21,-1.1 21,-2.3 -3,-0.1 2,-0.4 -0.956 53.2-149.5-168.2 148.7 -19.4 68.8 -2.5 33 72 A T E -Ab 52 167A 3 133,-1.8 135,-1.6 -2,-0.3 2,-0.5 -0.985 11.2-167.0-125.0 130.1 -18.7 68.3 -6.2 34 73 A D E -Ab 51 168A 36 17,-2.1 17,-2.8 -2,-0.4 2,-0.6 -0.971 5.1-159.0-117.6 127.2 -20.3 65.6 -8.4 35 74 A L E -Ab 50 169A 0 133,-2.9 135,-2.5 -2,-0.5 2,-0.6 -0.915 6.8-173.9-106.4 122.1 -18.9 64.7 -11.8 36 75 A N E +Ab 49 170A 73 13,-2.9 13,-2.1 -2,-0.6 2,-0.3 -0.908 23.8 169.7-113.3 105.2 -21.2 62.9 -14.3 37 76 A L E -Ab 48 171A 7 133,-2.4 135,-2.4 -2,-0.6 2,-0.4 -0.796 29.8-165.4-123.8 153.3 -19.2 62.0 -17.3 38 77 A S E -Ab 47 172A 39 9,-2.5 9,-2.4 -2,-0.3 2,-0.4 -0.991 19.6-143.7-132.8 127.9 -19.2 60.0 -20.6 39 78 A V E -A 46 0A 7 133,-3.0 2,-0.5 -2,-0.4 7,-0.2 -0.761 12.7-171.6 -92.3 132.9 -16.1 59.2 -22.6 40 79 A S E >> +A 45 0A 30 5,-1.9 5,-1.6 -2,-0.4 4,-1.0 -0.910 16.2 174.3-123.5 104.7 -16.1 59.1 -26.4 41 80 A F T 45S+ 0 0 37 -2,-0.5 -1,-0.1 3,-0.2 100,-0.1 0.850 85.2 65.8 -70.0 -32.7 -13.0 57.8 -28.1 42 81 A E T 45S+ 0 0 177 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.1 0.970 118.6 21.1 -49.1 -58.7 -15.1 58.2 -31.3 43 82 A K T 45S- 0 0 139 2,-0.2 -1,-0.2 0, 0.0 -2,-0.2 0.484 101.3-130.0 -91.5 -0.3 -15.2 62.0 -30.9 44 83 A S T <5S+ 0 0 54 -4,-1.0 2,-0.3 1,-0.2 -3,-0.2 0.922 72.1 107.0 48.2 51.4 -12.1 62.2 -28.6 45 84 A A E < -A 40 0A 5 -5,-1.6 -5,-1.9 -7,-0.0 2,-0.4 -0.976 65.0-126.9-154.5 157.1 -14.1 64.3 -26.1 46 85 A I E -A 39 0A 1 -2,-0.3 74,-2.3 -7,-0.2 2,-0.3 -0.918 27.1-173.3-116.9 138.0 -15.7 64.0 -22.7 47 86 A S E +AC 38 119A 30 -9,-2.4 -9,-2.5 -2,-0.4 2,-0.3 -0.851 28.4 73.2-131.9 159.8 -19.4 64.9 -21.9 48 87 A G E -AC 37 118A 26 70,-1.7 70,-2.5 -2,-0.3 2,-0.3 -0.995 65.9 -66.2 143.0-145.7 -21.8 65.2 -19.0 49 88 A S E -AC 36 117A 21 -13,-2.1 -13,-2.9 -2,-0.3 2,-0.4 -0.995 23.5-141.0-147.9 149.6 -22.5 67.6 -16.1 50 89 A V E -AC 35 116A 0 66,-2.2 66,-2.6 -2,-0.3 2,-0.5 -0.927 16.2-159.4-110.3 137.4 -20.8 68.8 -12.9 51 90 A T E -AC 34 115A 25 -17,-2.8 -17,-2.1 -2,-0.4 2,-0.4 -0.941 8.2-173.1-123.1 110.7 -22.9 69.4 -9.8 52 91 A F E -AC 33 114A 4 62,-2.8 62,-3.3 -2,-0.5 2,-0.6 -0.816 16.6-152.1-100.0 138.1 -21.7 71.7 -7.0 53 92 A Q E -AC 32 113A 74 -21,-2.3 -22,-2.4 -2,-0.4 -21,-1.1 -0.960 30.6-173.0-102.0 115.9 -23.3 72.2 -3.6 54 93 A L E -AC 30 112A 1 58,-2.3 58,-2.0 -2,-0.6 2,-0.5 -0.809 23.9-158.0-112.9 146.6 -22.3 75.7 -2.6 55 94 A K E -AC 29 111A 89 -26,-2.1 -26,-2.3 -2,-0.3 2,-0.3 -0.999 25.0-130.4-115.2 128.6 -22.7 77.8 0.5 56 95 A K E -A 28 0A 15 54,-2.8 2,-0.3 -2,-0.5 -28,-0.2 -0.597 22.2-150.9 -71.6 136.2 -22.4 81.6 0.0 57 96 A L - 0 0 76 -30,-2.3 2,-0.3 -2,-0.3 -1,-0.0 -0.795 8.9-156.3-108.3 153.5 -20.0 83.1 2.5 58 97 A H + 0 0 124 -2,-0.3 2,-0.2 -30,-0.0 3,-0.1 -0.933 17.8 165.2-133.5 152.9 -20.3 86.7 3.7 59 98 A E - 0 0 134 -2,-0.3 -2,-0.0 1,-0.2 2,-0.0 -0.816 55.5 -7.9-169.8 125.1 -17.9 89.3 5.2 60 99 A G S S- 0 0 67 -2,-0.2 2,-0.3 3,-0.0 -1,-0.2 -0.274 88.6 -64.6 74.7-168.1 -18.3 93.0 5.7 61 100 A K S S+ 0 0 179 1,-0.2 -3,-0.0 -3,-0.1 0, 0.0 -0.879 100.8 17.5-127.7 150.5 -21.2 95.1 4.4 62 101 A N S S+ 0 0 172 -2,-0.3 2,-0.2 1,-0.2 -1,-0.2 0.925 80.9 164.5 58.3 51.4 -22.6 96.0 1.0 63 102 A K - 0 0 140 -3,-0.2 -1,-0.2 1,-0.1 -3,-0.0 -0.588 40.7 -97.7 -98.3 158.8 -20.8 93.3 -1.0 64 103 A S - 0 0 86 -2,-0.2 2,-0.4 1,-0.1 -1,-0.1 -0.307 24.2-146.9 -65.5 154.7 -21.3 92.0 -4.5 65 104 A D + 0 0 101 2,-0.0 40,-0.2 -9,-0.0 2,-0.2 -0.800 40.4 147.7-125.8 91.9 -23.3 88.8 -4.9 66 105 A E - 0 0 86 -2,-0.4 2,-0.3 -42,-0.1 38,-0.1 -0.606 41.2-149.4-119.6 172.3 -21.7 87.0 -7.9 67 106 A L + 0 0 1 36,-0.2 36,-2.3 -2,-0.2 2,-0.5 -0.775 25.8 168.3-146.6 101.7 -21.0 83.5 -9.3 68 107 A H E -H 102 0B 28 -2,-0.3 -44,-1.1 34,-0.2 2,-0.3 -0.960 7.1-177.9-118.9 125.7 -17.9 83.2 -11.5 69 108 A L E -H 101 0B 0 32,-2.3 32,-2.7 -2,-0.5 2,-0.4 -0.806 26.3-114.8-116.6 162.2 -16.3 79.9 -12.7 70 109 A D B +J 157 0C 0 87,-2.7 87,-1.4 -2,-0.3 2,-0.3 -0.760 34.7 170.1 -90.6 140.8 -13.3 79.2 -14.8 71 110 A T - 0 0 1 28,-0.5 28,-3.6 -2,-0.4 2,-0.4 -0.980 15.8-166.4-142.1 143.4 -13.5 77.5 -18.2 72 111 A S S S- 0 0 11 80,-2.4 53,-0.3 -2,-0.3 26,-0.1 -0.967 78.0 -27.0-127.8 119.6 -10.9 77.0 -21.0 73 112 A Y S S+ 0 0 77 -2,-0.4 48,-0.9 1,-0.2 2,-0.4 0.906 97.7 149.3 44.9 54.7 -12.1 76.0 -24.5 74 113 A L E -D 120 0A 19 46,-0.2 2,-0.9 25,-0.1 46,-0.2 -0.930 49.5-132.8-123.2 139.1 -15.2 74.3 -23.0 75 114 A D E -D 119 0A 79 44,-2.6 44,-1.8 -2,-0.4 2,-1.0 -0.801 20.3-162.3 -95.5 104.8 -18.7 74.0 -24.5 76 115 A V E +D 118 0A 14 -2,-0.9 42,-0.3 42,-0.2 3,-0.1 -0.742 12.3 177.1 -93.8 100.5 -21.2 75.0 -21.8 77 116 A Q E - 0 0 88 40,-1.5 2,-0.3 -2,-1.0 41,-0.2 0.930 57.1 -21.5 -76.8 -48.0 -24.5 73.6 -22.9 78 117 A E E -D 117 0A 82 39,-1.2 39,-2.8 2,-0.0 2,-0.4 -0.995 50.1-138.3-163.8 165.9 -26.8 74.7 -20.0 79 118 A V E -D 116 0A 1 7,-0.3 7,-2.6 -2,-0.3 2,-0.4 -0.974 13.3-175.8-134.9 125.3 -26.9 75.8 -16.4 80 119 A H E -DE 115 85A 46 35,-3.3 35,-3.3 -2,-0.4 2,-0.5 -0.976 6.2-171.1-125.7 129.6 -29.3 74.9 -13.6 81 120 A I E > S-DE 114 84A 10 3,-2.2 3,-0.6 -2,-0.4 33,-0.2 -0.985 83.3 -14.3-114.4 124.7 -29.5 76.2 -10.0 82 121 A D T 3 S- 0 0 71 31,-2.4 -1,-0.2 -2,-0.5 32,-0.1 0.864 132.7 -50.4 48.6 42.9 -31.9 74.4 -7.7 83 122 A G T 3 S+ 0 0 72 30,-0.3 2,-0.3 1,-0.2 -1,-0.2 0.788 116.5 106.4 72.9 31.9 -33.5 72.7 -10.7 84 123 A S E < S-E 81 0A 73 -3,-0.6 -3,-2.2 0, 0.0 -1,-0.2 -0.999 77.0-102.3-143.8 136.6 -34.1 75.8 -12.8 85 124 A K E -E 80 0A 147 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.323 38.5-161.6 -53.1 130.0 -32.5 77.3 -15.9 86 125 A A - 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0 0 17 -55,-2.9 2,-0.2 -2,-0.5 -55,-0.1 -0.456 14.9-152.6 -99.2 170.3 6.8 83.3 -7.5 371 413 A N + 0 0 95 -7,-0.2 -56,-0.0 -2,-0.1 -2,-0.0 -0.665 27.5 156.2-143.8 83.2 4.7 86.3 -8.6 372 414 A L >> - 0 0 1 -2,-0.2 3,-0.9 1,-0.1 4,-0.6 0.770 21.1-171.0 -85.3 -28.7 2.5 85.4 -11.6 373 415 A N G >4 - 0 0 73 1,-0.2 3,-0.6 2,-0.1 -1,-0.1 -0.085 56.6 -59.0 52.4-167.9 -0.5 87.9 -11.5 374 416 A D G 34 S+ 0 0 98 1,-0.2 -277,-0.4 -354,-0.1 -1,-0.2 0.187 132.1 58.2 -90.9 18.6 -3.3 87.2 -13.9 375 417 A N G <4 S+ 0 0 101 -3,-0.9 2,-0.4 -279,-0.1 -1,-0.2 0.321 82.1 86.7-132.6 6.7 -1.2 87.4 -17.0 376 418 A T S << S- 0 0 10 -3,-0.6 -4,-0.1 -4,-0.6 3,-0.0 -0.920 73.9-126.3-109.5 137.0 1.5 84.7 -16.6 377 419 A D >> - 0 0 47 -2,-0.4 3,-2.4 1,-0.2 4,-0.5 -0.710 16.9-140.0 -77.7 119.4 1.0 81.1 -17.6 378 420 A P G >4 S+ 0 0 11 0, 0.0 3,-1.7 0, 0.0 4,-0.3 0.836 100.6 64.7 -49.4 -35.0 1.8 79.0 -14.5 379 421 A D G >4 S+ 0 0 71 1,-0.3 3,-0.8 2,-0.2 -2,-0.0 0.741 92.8 62.3 -59.9 -25.5 3.5 76.5 -16.8 380 422 A D G <4 S+ 0 0 105 -3,-2.4 -1,-0.3 1,-0.2 -15,-0.0 0.701 100.0 54.2 -73.4 -20.0 6.1 79.1 -17.7 381 423 A A G << S+ 0 0 14 -3,-1.7 2,-0.4 -4,-0.5 -1,-0.2 0.436 80.2 116.1 -94.4 -2.2 7.2 79.2 -14.1 382 424 A F < + 0 0 126 -3,-0.8 2,-0.2 -4,-0.3 -17,-0.0 -0.557 37.8 127.7 -70.4 125.1 7.8 75.5 -13.9 383 425 A S S S- 0 0 14 -2,-0.4 4,-0.4 -24,-0.0 -31,-0.1 -0.835 74.5 -85.2-152.3-165.5 11.5 74.7 -13.2 384 426 A T S > S+ 0 0 39 -2,-0.2 4,-3.3 -33,-0.2 5,-0.4 0.643 105.7 87.5 -82.1 -13.7 13.8 72.8 -11.0 385 427 A V H >>S+ 0 0 2 1,-0.2 4,-1.8 2,-0.2 5,-1.4 0.917 85.5 44.3 -57.9 -55.9 13.7 75.8 -8.6 386 428 A P H 45S+ 0 0 11 0, 0.0 4,-0.3 0, 0.0 5,-0.3 0.914 118.9 47.5 -59.5 -37.4 10.6 75.0 -6.5 387 429 A Y H >5S+ 0 0 47 -4,-0.4 4,-1.7 3,-0.2 -2,-0.2 0.976 127.6 20.6 -60.9 -59.4 11.8 71.3 -6.2 388 430 A E H X5S+ 0 0 14 -4,-3.3 4,-2.9 2,-0.2 -3,-0.2 0.887 125.8 45.7 -87.9 -43.0 15.5 72.0 -5.3 389 431 A K H X5S+ 0 0 1 -4,-1.8 4,-1.5 -5,-0.4 -1,-0.1 0.896 118.9 48.0 -66.1 -36.7 15.7 75.5 -3.9 390 432 A G H >S+ 0 0 8 -4,-2.2 5,-3.2 -5,-0.2 4,-0.3 0.916 114.1 46.0 -55.3 -42.4 16.6 70.6 9.4 399 441 A T H ><5S+ 0 0 79 -4,-2.5 3,-1.3 1,-0.2 -2,-0.2 0.959 113.2 43.2 -70.5 -53.7 20.2 71.2 9.9 400 442 A I H 3<5S+ 0 0 45 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.597 111.6 56.0 -72.6 -10.2 20.3 74.5 11.9 401 443 A L T 3<5S- 0 0 1 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.427 129.7 -87.1 -99.5 -0.9 17.4 73.4 14.2 402 444 A G T < 5 - 0 0 53 -3,-1.3 3,-0.3 -4,-0.3 4,-0.3 0.583 66.3 -82.8 112.2 12.5 19.3 70.3 15.3 403 445 A G S >> S+ 0 0 74 1,-0.3 4,-3.0 2,-0.2 -1,-0.2 0.816 128.8 57.8 -60.3 -39.8 15.7 65.1 12.3 405 447 A A H 34 S+ 0 0 94 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.853 118.6 34.3 -60.3 -34.6 15.0 64.4 15.9 406 448 A E H <4 S+ 0 0 80 -3,-0.9 4,-0.3 -4,-0.3 -2,-0.2 0.676 122.9 45.2 -91.9 -23.9 14.4 68.1 16.4 407 449 A F H >X S+ 0 0 0 -4,-2.0 3,-1.8 2,-0.1 4,-1.5 0.886 97.4 69.6 -87.5 -44.8 12.8 68.8 13.0 408 450 A D H 3X S+ 0 0 21 -4,-3.0 4,-2.1 1,-0.3 5,-0.3 0.826 92.0 60.2 -42.2 -46.2 10.4 65.8 12.7 409 451 A P H 3> S+ 0 0 52 0, 0.0 4,-1.5 0, 0.0 -1,-0.3 0.866 106.8 47.2 -55.7 -34.9 8.1 67.2 15.5 410 452 A F H <> S+ 0 0 0 -3,-1.8 4,-2.6 -4,-0.3 -2,-0.2 0.831 106.0 59.1 -72.0 -33.1 7.6 70.3 13.3 411 453 A I H X S+ 0 0 0 -4,-1.5 4,-2.0 1,-0.2 5,-0.2 0.950 109.7 42.4 -59.7 -46.8 6.9 68.2 10.2 412 454 A R H X S+ 0 0 88 -4,-2.1 4,-1.5 1,-0.2 -1,-0.2 0.852 114.1 51.6 -71.0 -33.5 4.0 66.5 12.0 413 455 A H H X S+ 0 0 67 -4,-1.5 4,-2.7 -5,-0.3 -1,-0.2 0.900 110.5 48.8 -67.0 -40.5 2.7 69.7 13.5 414 456 A Y H X S+ 0 0 1 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.927 114.3 42.7 -69.6 -47.2 2.7 71.4 10.1 415 457 A F H < S+ 0 0 1 -4,-2.0 4,-0.2 -5,-0.2 -1,-0.2 0.753 116.9 48.4 -71.9 -26.1 0.9 68.7 8.2 416 458 A K H >< S+ 0 0 158 -4,-1.5 3,-0.8 -5,-0.2 -2,-0.2 0.901 109.9 52.2 -77.6 -41.5 -1.6 68.2 11.0 417 459 A K H 3< S+ 0 0 80 -4,-2.7 -2,-0.2 1,-0.2 -3,-0.2 0.931 120.7 31.6 -58.5 -47.5 -2.2 72.0 11.3 418 460 A F T >< S+ 0 0 13 -4,-2.0 3,-1.9 -5,-0.2 -108,-0.3 0.227 82.9 147.0-100.8 12.4 -3.0 72.4 7.6 419 461 A A T < S+ 0 0 25 -3,-0.8 -110,-0.2 1,-0.3 3,-0.1 -0.265 78.2 3.7 -51.1 126.6 -4.5 69.0 6.8 420 462 A K T 3 S+ 0 0 94 -112,-1.9 -1,-0.3 1,-0.3 2,-0.2 0.708 120.6 91.6 70.2 23.1 -7.2 69.3 4.2 421 463 A K E < -t 309 0G 128 -3,-1.9 -111,-2.1 -113,-0.8 2,-0.3 -0.748 69.1-122.7-138.6 178.9 -6.5 73.0 3.8 422 464 A S E -t 310 0G 13 -2,-0.2 2,-0.3 -113,-0.2 -111,-0.2 -0.941 26.2-179.1-132.2 151.4 -4.3 75.3 1.7 423 465 A L E -t 311 0G 0 -113,-2.4 -111,-2.3 -2,-0.3 -110,-0.3 -0.957 20.3-130.3-147.0 164.5 -1.7 77.8 2.6 424 466 A D > - 0 0 0 -2,-0.3 4,-1.6 -113,-0.2 3,-0.4 -0.581 44.7 -92.9-104.4 176.2 0.8 80.4 1.4 425 467 A T H > S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.801 122.8 58.7 -56.2 -33.9 4.5 80.9 2.3 426 468 A F H > S+ 0 0 1 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.886 103.6 48.3 -68.3 -42.1 3.5 83.3 5.1 427 469 A Q H > S+ 0 0 39 -3,-0.4 4,-1.9 1,-0.2 -1,-0.2 0.849 110.6 54.8 -66.5 -29.9 1.4 80.9 7.0 428 470 A F H X S+ 0 0 0 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.930 109.5 45.2 -67.0 -42.6 4.2 78.4 6.6 429 471 A L H X S+ 0 0 0 -4,-2.1 4,-3.1 2,-0.2 5,-0.2 0.940 111.2 52.1 -67.0 -49.7 6.7 80.8 8.3 430 472 A D H X S+ 0 0 36 -4,-2.3 4,-3.5 2,-0.2 5,-0.3 0.934 109.6 50.2 -44.5 -52.9 4.4 81.8 11.1 431 473 A T H X S+ 0 0 0 -4,-1.9 4,-1.5 1,-0.2 -1,-0.2 0.915 110.2 51.0 -59.1 -41.6 3.9 78.2 11.8 432 474 A L H >X S+ 0 0 0 -4,-2.0 4,-1.4 2,-0.2 3,-0.7 0.985 115.2 41.2 -54.7 -61.4 7.6 77.7 11.9 433 475 A Y H >< S+ 0 0 1 -4,-3.1 3,-0.9 1,-0.2 -2,-0.2 0.949 112.5 53.7 -54.7 -54.2 8.2 80.6 14.3 434 476 A E H 3< S+ 0 0 111 -4,-3.5 -1,-0.2 1,-0.2 -2,-0.2 0.794 110.4 49.0 -50.9 -29.6 5.2 79.7 16.5 435 477 A F H << S+ 0 0 61 -4,-1.5 -1,-0.2 -3,-0.7 -2,-0.2 0.754 114.0 42.5 -88.7 -25.5 6.5 76.2 16.9 436 478 A Y X< + 0 0 3 -4,-1.4 3,-0.7 -3,-0.9 -1,-0.3 -0.616 60.0 150.2-118.2 71.3 10.1 77.0 17.9 437 479 A P G > S+ 0 0 79 0, 0.0 3,-0.8 0, 0.0 -1,-0.1 0.813 78.3 55.3 -71.0 -27.2 9.8 80.0 20.3 438 480 A E G 3 S+ 0 0 125 1,-0.2 3,-0.2 -3,-0.2 4,-0.1 0.610 106.1 51.3 -76.4 -15.6 13.0 78.7 21.9 439 481 A K G X> + 0 0 30 -3,-0.7 4,-2.5 -6,-0.2 3,-0.6 0.213 67.4 118.4-108.1 13.7 14.9 78.8 18.5 440 482 A K H <> S+ 0 0 91 -3,-0.8 4,-2.4 1,-0.3 5,-0.2 0.843 77.1 56.6 -45.9 -38.8 14.0 82.4 17.6 441 483 A E H 3> S+ 0 0 152 -3,-0.2 4,-0.9 2,-0.2 -1,-0.3 0.957 110.2 43.8 -54.2 -51.7 17.7 83.1 17.7 442 484 A I H X4 S+ 0 0 54 -3,-0.6 3,-0.6 1,-0.2 -2,-0.2 0.923 115.2 45.6 -65.7 -47.9 18.3 80.4 15.1 443 485 A L H >< S+ 0 0 0 -4,-2.5 3,-2.2 1,-0.2 -1,-0.2 0.925 107.0 58.9 -65.3 -42.1 15.4 81.2 12.7 444 486 A D H 3< S+ 0 0 62 -4,-2.4 -1,-0.2 -5,-0.3 -2,-0.2 0.778 98.4 60.5 -58.5 -24.1 16.2 84.9 12.8 445 487 A S T << S+ 0 0 96 -4,-0.9 2,-0.4 -3,-0.6 -1,-0.3 0.456 81.0 103.9 -85.7 -0.6 19.7 84.2 11.5 446 488 A V S < S- 0 0 6 -3,-2.2 2,-1.9 -4,-0.2 3,-0.2 -0.689 81.0-124.4 -77.1 131.1 18.3 82.6 8.3 447 489 A D > + 0 0 80 -2,-0.4 4,-2.2 1,-0.2 5,-0.2 -0.552 37.5 174.5 -79.3 86.0 18.6 84.9 5.3 448 490 A W H >>S+ 0 0 4 -2,-1.9 4,-2.6 1,-0.2 5,-0.5 0.857 71.7 56.2 -65.7 -37.9 14.9 84.9 4.4 449 491 A E H >>S+ 0 0 37 1,-0.2 4,-1.8 2,-0.2 5,-0.9 0.930 111.7 43.8 -57.4 -46.6 15.2 87.5 1.7 450 492 A T H >5S+ 0 0 27 3,-0.2 4,-0.8 2,-0.2 -2,-0.2 0.934 117.3 44.6 -66.0 -47.7 17.8 85.5 -0.2 451 493 A W H <5S+ 0 0 4 -4,-2.2 -83,-0.5 1,-0.2 -2,-0.2 0.937 126.2 26.1 -61.9 -52.1 16.0 82.1 0.3 452 494 A L H <5S+ 0 0 1 -4,-2.6 -83,-2.5 -5,-0.2 -3,-0.2 0.796 135.8 18.9 -86.3 -28.5 12.4 83.2 -0.6 453 495 A Y H <> + 0 0 56 -2,-1.0 4,-2.7 1,-0.2 3,-0.6 0.321 46.9 114.7 -85.6 11.0 29.5 63.3 -1.2 466 508 A A H 3> S+ 0 0 41 1,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.887 73.4 46.1 -51.0 -58.9 30.4 59.7 -0.7 467 509 A L H 3> S+ 0 0 26 -3,-0.4 4,-0.9 -128,-0.3 -1,-0.3 0.816 116.7 47.8 -57.1 -32.4 28.3 57.9 -3.3 468 510 A A H X> S+ 0 0 1 -3,-0.6 4,-2.7 -4,-0.2 3,-1.2 0.972 106.5 53.8 -73.7 -55.1 29.3 60.5 -5.9 469 511 A D H 3X S+ 0 0 77 -4,-2.7 4,-2.9 1,-0.3 5,-0.2 0.839 104.7 57.5 -46.8 -39.2 33.0 60.4 -5.2 470 512 A N H 3X S+ 0 0 85 -4,-2.0 4,-1.4 -5,-0.2 -1,-0.3 0.883 110.2 43.3 -62.3 -38.1 32.9 56.6 -5.7 471 513 A V H X S+ 0 0 15 -4,-2.6 4,-2.5 1,-0.2 3,-1.1 0.816 100.9 66.5 -69.9 -31.0 43.6 54.2 -18.3 482 524 A A H 3< S+ 0 0 3 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.844 96.2 59.4 -60.0 -30.7 42.1 54.5 -21.8 483 525 A Q T 3< S+ 0 0 101 -4,-0.7 -1,-0.3 -3,-0.4 -2,-0.2 0.734 120.5 18.4 -73.2 -23.6 45.0 56.7 -22.7 484 526 A H T <4 S+ 0 0 109 -3,-1.1 -2,-0.2 -4,-0.4 -1,-0.1 0.678 98.8 88.1-127.6 -22.4 47.8 54.2 -22.0 485 527 A L < - 0 0 37 -4,-2.5 51,-0.1 1,-0.1 3,-0.1 -0.485 47.7-173.8 -74.8 154.7 46.5 50.6 -21.9 486 528 A K + 0 0 172 -2,-0.1 2,-0.3 1,-0.1 -1,-0.1 0.691 51.0 60.6-123.1 -28.9 46.3 48.8 -25.2 487 529 A T S > S- 0 0 47 1,-0.1 4,-1.6 48,-0.0 3,-0.2 -0.797 70.6-127.0-115.3 148.2 44.7 45.4 -24.9 488 530 A T H > S+ 0 0 51 -2,-0.3 4,-1.5 1,-0.2 3,-0.3 0.906 117.1 51.4 -51.3 -42.0 41.3 44.1 -23.9 489 531 A E H > S+ 0 0 114 1,-0.2 4,-0.7 2,-0.2 -1,-0.2 0.832 103.4 58.5 -70.4 -28.2 43.2 41.7 -21.3 490 532 A D H > S+ 0 0 64 1,-0.2 4,-1.0 2,-0.2 3,-0.4 0.890 106.8 48.1 -61.7 -36.5 45.1 44.8 -20.0 491 533 A F H X S+ 0 0 1 -4,-1.6 4,-2.5 -3,-0.3 -2,-0.2 0.837 106.7 54.5 -77.4 -30.5 41.7 46.3 -19.1 492 534 A R H < S+ 0 0 124 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.660 106.7 55.7 -71.9 -14.2 40.5 43.1 -17.4 493 535 A S H < S+ 0 0 102 -4,-0.7 -2,-0.2 -3,-0.4 -1,-0.2 0.759 115.9 33.3 -87.5 -29.1 43.7 43.4 -15.4 494 536 A E H < S+ 0 0 80 -4,-1.0 2,-0.3 -3,-0.1 -2,-0.2 0.713 123.8 40.4 -97.0 -22.3 42.9 46.9 -14.1 495 537 A F < + 0 0 4 -4,-2.5 2,-0.3 -5,-0.1 -1,-0.1 -0.872 58.4 176.9-128.3 161.3 39.1 46.6 -13.9 496 538 A N > - 0 0 83 -2,-0.3 3,-2.4 -3,-0.1 4,-0.4 -0.981 46.7 -98.9-156.2 156.7 36.5 44.0 -12.9 497 539 A A G > S+ 0 0 36 -2,-0.3 3,-1.1 1,-0.3 4,-0.3 0.780 115.9 67.0 -52.0 -27.3 32.7 43.6 -12.5 498 540 A I G 3 S+ 0 0 107 1,-0.3 4,-0.4 2,-0.2 -1,-0.3 0.578 76.8 81.6 -75.8 -8.4 33.0 44.3 -8.8 499 541 A D G < S+ 0 0 51 -3,-2.4 -1,-0.3 1,-0.2 3,-0.2 0.906 110.6 23.7 -57.1 -36.7 34.1 47.9 -9.4 500 542 A I S X S+ 0 0 1 -3,-1.1 3,-2.2 -4,-0.4 -1,-0.2 0.306 87.6 110.4-113.4 8.0 30.4 48.7 -9.8 501 543 A K T 3 S+ 0 0 126 1,-0.3 -1,-0.1 -4,-0.3 -2,-0.1 0.837 85.2 44.8 -58.8 -31.9 28.7 45.9 -7.9 502 544 A D T 3 S+ 0 0 123 -4,-0.4 2,-0.6 -3,-0.2 -1,-0.3 0.247 84.9 121.3 -94.4 14.2 27.5 48.3 -5.1 503 545 A F < - 0 0 31 -3,-2.2 -3,-0.1 4,-0.1 5,-0.0 -0.675 51.7-148.0 -84.6 119.2 26.3 51.0 -7.5 504 546 A N > - 0 0 44 -2,-0.6 4,-2.0 1,-0.1 3,-0.3 -0.159 38.2 -89.5 -67.5 176.0 22.6 51.9 -7.2 505 547 A S H > S+ 0 0 19 -214,-0.3 4,-2.7 1,-0.2 5,-0.3 0.940 128.1 49.6 -57.3 -52.4 20.7 53.1 -10.3 506 548 A N H > S+ 0 0 66 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.829 110.1 54.4 -55.8 -32.0 21.5 56.8 -9.9 507 549 A Q H > S+ 0 0 5 -3,-0.3 4,-1.6 2,-0.2 -1,-0.2 0.900 109.4 44.5 -72.1 -41.0 25.2 55.8 -9.5 508 550 A L H X S+ 0 0 12 -4,-2.0 4,-2.7 2,-0.2 5,-0.3 0.938 114.0 50.7 -64.9 -47.4 25.3 53.8 -12.7 509 551 A V H X S+ 0 0 28 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.890 113.4 45.3 -56.0 -41.1 23.5 56.6 -14.5 510 552 A L H X S+ 0 0 28 -4,-1.9 4,-2.3 -5,-0.3 -1,-0.2 0.774 109.6 56.6 -77.4 -25.6 25.9 59.1 -13.2 511 553 A F H X S+ 0 0 0 -4,-1.6 4,-2.1 2,-0.2 -2,-0.2 0.948 110.8 41.9 -70.2 -49.0 28.8 56.9 -14.0 512 554 A L H X S+ 0 0 0 -4,-2.7 4,-1.9 2,-0.2 -2,-0.2 0.903 115.8 50.6 -63.9 -40.4 27.9 56.6 -17.7 513 555 A E H X S+ 0 0 31 -4,-2.0 4,-0.7 -5,-0.3 -2,-0.2 0.930 110.2 49.6 -63.4 -43.1 27.1 60.4 -17.8 514 556 A T H ><>S+ 0 0 4 -4,-2.3 5,-2.1 1,-0.2 3,-0.6 0.874 107.3 54.9 -64.9 -39.3 30.4 61.3 -16.2 515 557 A L H ><5S+ 0 0 0 -4,-2.1 3,-2.5 1,-0.2 -1,-0.2 0.924 104.1 53.7 -57.6 -45.9 32.3 59.1 -18.7 516 558 A T H 3<5S+ 0 0 11 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.701 104.3 57.1 -67.1 -16.1 30.8 60.9 -21.6 517 559 A Q T <<5S- 0 0 97 -4,-0.7 -1,-0.3 -3,-0.6 -2,-0.2 0.312 120.8-112.1 -93.1 9.6 32.0 64.1 -20.1 518 560 A N T < 5S- 0 0 40 -3,-2.5 -3,-0.2 6,-0.1 -2,-0.1 0.829 72.2 -48.4 66.4 35.0 35.5 62.7 -20.1 519 561 A G < - 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