==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 14-JAN-09 3FUE . COMPND 2 MOLECULE: LEUKOTRIENE A-4 HYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR D.R.DAVIES . 607 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24037.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 437 72.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 3.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 93 15.3 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 . 4 0.7 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 . 41 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 76 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 189 31.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.6 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 0 1 1 0 1 0 4 2 3 1 1 1 0 0 1 0 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 2 0 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 PARALLEL BRIDGES PER LADDER . 1 3 1 2 1 2 1 0 2 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 . 1 1 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 4 A V 0 0 162 0, 0.0 2,-1.0 0, 0.0 305,-0.0 0.000 360.0 360.0 360.0 119.1 20.0 13.7 -6.2 2 5 A D > - 0 0 18 1,-0.2 3,-1.4 5,-0.1 5,-0.1 -0.751 360.0-173.0 -93.0 105.2 21.8 11.6 -3.5 3 6 A T T 3 S+ 0 0 38 -2,-1.0 365,-0.4 1,-0.3 -1,-0.2 0.600 80.5 58.9 -80.0 -8.4 19.0 10.0 -1.5 4 7 A C T 3 S+ 0 0 0 363,-0.1 2,-0.4 364,-0.1 -1,-0.3 0.410 99.2 73.0 -91.0 -2.8 21.3 8.5 1.1 5 8 A S < - 0 0 18 -3,-1.4 141,-0.1 1,-0.1 139,-0.1 -0.908 53.9-167.4-118.8 146.4 22.6 12.0 2.1 6 9 A L + 0 0 32 -2,-0.4 -1,-0.1 73,-0.2 138,-0.1 0.419 60.3 108.7-104.1 1.0 21.0 14.8 4.0 7 10 A A S S- 0 0 12 1,-0.1 44,-0.2 136,-0.1 -5,-0.1 -0.229 87.6 -84.4 -75.0 162.8 23.7 17.3 3.0 8 11 A S - 0 0 13 42,-2.5 -1,-0.1 1,-0.1 44,-0.1 -0.516 60.4-115.0 -57.7 134.2 23.2 20.2 0.5 9 12 A P >> - 0 0 57 0, 0.0 3,-2.6 0, 0.0 4,-1.6 -0.254 24.2 -97.1 -77.5 168.0 23.8 18.6 -2.9 10 13 A A T 34 S+ 0 0 18 1,-0.3 -2,-0.1 2,-0.2 134,-0.0 0.674 120.6 66.7 -59.4 -23.6 26.6 19.3 -5.3 11 14 A S T 34 S+ 0 0 86 1,-0.1 -1,-0.3 30,-0.0 3,-0.1 0.688 109.1 39.0 -69.1 -12.9 24.4 21.7 -7.3 12 15 A V T <4 S- 0 0 24 -3,-2.6 30,-3.6 1,-0.4 31,-0.5 0.866 132.5 -22.4-106.6 -51.7 24.3 24.0 -4.2 13 16 A C E < -A 41 0A 0 -4,-1.6 -1,-0.4 28,-0.3 2,-0.4 -0.977 56.6-152.2-154.5 154.6 27.9 23.8 -2.8 14 17 A R E -A 40 0A 98 26,-2.0 26,-3.0 -2,-0.3 2,-0.4 -0.999 18.8-124.1-134.4 142.2 30.8 21.5 -3.0 15 18 A T E +A 39 0A 4 -2,-0.4 24,-0.2 24,-0.2 135,-0.1 -0.674 24.9 177.7 -74.3 129.6 33.6 20.7 -0.6 16 19 A K E + 0 0 83 22,-3.0 136,-2.4 -2,-0.4 2,-0.3 0.681 64.9 11.6-102.8 -29.3 37.0 21.2 -2.3 17 20 A H E -Ab 38 152A 45 21,-1.1 21,-2.8 134,-0.2 2,-0.4 -1.000 52.9-157.4-154.8 146.9 39.3 20.4 0.7 18 21 A L E -Ab 37 153A 1 134,-1.7 136,-2.3 -2,-0.3 2,-0.6 -0.996 3.5-168.2-124.8 124.4 39.3 19.0 4.2 19 22 A H E -Ab 36 154A 53 17,-2.0 17,-2.2 -2,-0.4 2,-0.5 -0.962 16.5-164.4-107.5 113.0 42.0 19.8 6.7 20 23 A L E +Ab 35 155A 8 134,-2.4 136,-2.7 -2,-0.6 2,-0.5 -0.868 15.3 175.6-103.2 121.3 41.5 17.4 9.6 21 24 A R E +Ab 34 156A 99 13,-2.4 13,-3.2 -2,-0.5 2,-0.3 -0.983 25.3 145.1-119.2 116.4 43.2 18.0 13.0 22 25 A C E -Ab 33 157A 10 134,-2.0 136,-2.6 -2,-0.5 2,-0.4 -0.965 40.0-136.5-150.9 167.1 42.2 15.4 15.5 23 26 A S E -Ab 32 158A 39 9,-2.6 9,-2.2 -2,-0.3 2,-0.6 -0.979 18.3-136.6-130.7 134.3 43.3 13.4 18.5 24 27 A V E -A 31 0A 0 134,-2.6 2,-0.6 -2,-0.4 7,-0.2 -0.834 17.6-166.8 -94.0 123.3 42.6 9.8 19.1 25 28 A D E >> -A 30 0A 43 5,-2.8 5,-1.3 -2,-0.6 4,-1.2 -0.896 10.5-177.7-113.9 104.6 41.6 9.0 22.7 26 29 A F T 45S+ 0 0 36 -2,-0.6 -1,-0.1 1,-0.2 101,-0.1 0.836 81.6 58.5 -73.1 -26.0 41.6 5.3 23.5 27 30 A T T 45S+ 0 0 136 1,-0.2 -1,-0.2 3,-0.1 -2,-0.0 0.885 121.7 25.5 -68.0 -38.8 40.4 5.8 27.1 28 31 A R T 45S- 0 0 111 2,-0.2 -1,-0.2 -3,-0.1 -2,-0.2 0.510 101.4-131.0-100.1 -7.4 37.2 7.5 26.0 29 32 A R T <5 + 0 0 88 -4,-1.2 2,-0.3 1,-0.2 -3,-0.2 0.912 64.5 127.6 48.1 48.7 37.1 5.9 22.5 30 33 A T E < -A 25 0A 4 -5,-1.3 -5,-2.8 77,-0.1 2,-0.5 -0.932 56.6-143.1-125.0 154.1 36.6 9.3 20.9 31 34 A L E -A 24 0A 2 -2,-0.3 74,-2.3 -7,-0.2 2,-0.4 -0.973 28.3-172.4-103.8 135.4 38.2 11.3 18.1 32 35 A T E +AC 23 104A 51 -9,-2.2 -9,-2.6 -2,-0.5 2,-0.3 -0.992 28.3 71.6-130.5 134.3 38.2 14.9 19.0 33 36 A G E -AC 22 103A 16 70,-2.7 70,-2.9 -2,-0.4 2,-0.4 -0.991 68.3 -44.9 166.9-149.3 39.2 17.8 16.8 34 37 A T E -AC 21 102A 18 -13,-3.2 -13,-2.4 -2,-0.3 2,-0.5 -0.917 22.7-162.2-122.3 142.2 38.5 20.1 13.9 35 38 A A E -AC 20 101A 0 66,-1.8 66,-2.9 -2,-0.4 2,-0.8 -0.993 14.0-164.0-116.1 111.3 37.3 19.5 10.3 36 39 A A E -AC 19 100A 16 -17,-2.2 -17,-2.0 -2,-0.5 2,-0.5 -0.905 8.9-163.4 -99.0 104.4 38.1 22.6 8.2 37 40 A L E -AC 18 99A 3 62,-2.8 62,-2.4 -2,-0.8 2,-0.8 -0.816 14.1-149.8 -92.8 123.2 36.0 22.4 5.1 38 41 A T E -AC 17 98A 30 -21,-2.8 -22,-3.0 -2,-0.5 -21,-1.1 -0.850 29.0-169.6 -84.5 112.7 36.9 24.6 2.1 39 42 A V E -AC 15 97A 4 58,-2.9 58,-1.9 -2,-0.8 2,-0.6 -0.892 16.4-157.4-114.5 131.3 33.5 25.0 0.6 40 43 A Q E -AC 14 96A 30 -26,-3.0 -26,-2.0 -2,-0.4 56,-0.2 -0.910 19.1-133.7-110.4 119.8 32.7 26.5 -2.8 41 44 A S E -A 13 0A 0 54,-2.6 53,-1.9 -2,-0.6 -28,-0.3 -0.369 13.8-167.1 -67.4 147.4 29.2 27.9 -3.3 42 45 A Q + 0 0 30 -30,-3.6 2,-0.3 51,-0.2 -29,-0.2 0.297 66.5 63.3-108.7 8.0 27.5 26.9 -6.5 43 46 A E S > S- 0 0 80 -31,-0.5 3,-0.7 49,-0.2 52,-0.2 -0.903 83.1-104.2-136.7 153.9 24.8 29.4 -6.1 44 47 A D T 3 S+ 0 0 122 -2,-0.3 48,-0.2 1,-0.2 47,-0.1 -0.492 101.1 5.8 -72.8 145.7 24.0 33.1 -6.0 45 48 A N T 3 S- 0 0 83 1,-0.2 2,-0.4 -2,-0.2 -1,-0.2 0.842 80.5-177.5 53.7 41.9 23.3 34.5 -2.6 46 49 A L E < +H 91 0B 10 45,-2.4 45,-2.3 -3,-0.7 -1,-0.2 -0.616 13.5 165.4 -76.2 126.1 24.0 31.3 -0.6 47 50 A R E + 0 0 157 -2,-0.4 40,-3.1 1,-0.3 2,-0.3 0.542 58.9 23.6-118.7 -19.1 23.3 31.8 3.1 48 51 A S E -H 86 0B 46 38,-0.2 2,-0.3 40,-0.0 -1,-0.3 -0.997 55.4-167.4-145.1 154.5 23.2 28.4 4.6 49 52 A L E -H 85 0B 2 36,-1.8 36,-3.1 -2,-0.3 2,-0.4 -0.980 14.9-136.4-137.4 160.0 24.4 24.9 3.9 50 53 A V E -H 84 0B 31 -2,-0.3 -42,-2.5 34,-0.2 2,-0.3 -0.928 16.9-167.7-118.9 129.7 23.6 21.4 5.3 51 54 A L E -H 83 0B 1 32,-2.6 32,-3.1 -2,-0.4 2,-0.3 -0.813 24.0-113.5-112.3 155.4 26.1 18.7 6.3 52 55 A D B +J 143 0C 0 91,-2.8 91,-1.7 -2,-0.3 2,-0.3 -0.635 40.6 164.1 -77.1 141.2 25.8 15.0 7.1 53 56 A T - 0 0 2 28,-0.3 28,-2.0 26,-0.3 2,-0.3 -0.959 18.4-167.3-146.0 164.8 26.6 13.9 10.6 54 57 A K S S- 0 0 17 84,-1.4 52,-0.3 -2,-0.3 3,-0.1 -0.841 75.5 -20.3-155.2 112.9 25.9 10.8 12.7 55 58 A D S S+ 0 0 64 -2,-0.3 51,-0.7 1,-0.2 2,-0.4 0.855 93.5 145.5 56.2 38.4 26.3 10.5 16.4 56 59 A L E -D 105 0A 13 49,-0.2 2,-0.7 25,-0.1 49,-0.2 -0.883 45.7-142.7-104.0 138.8 28.7 13.5 16.4 57 60 A T E -D 104 0A 89 47,-3.0 47,-1.9 -2,-0.4 2,-0.5 -0.900 18.7-152.3 -98.3 117.3 28.9 16.0 19.3 58 61 A I E -D 103 0A 15 -2,-0.7 45,-0.3 45,-0.2 3,-0.1 -0.801 16.4-177.7 -91.0 126.4 29.5 19.4 17.7 59 62 A E E - 0 0 147 43,-2.9 2,-0.3 -2,-0.5 -1,-0.2 0.910 61.6 -35.8 -83.8 -55.4 31.3 21.9 20.0 60 63 A K E -D 102 0A 65 42,-0.9 42,-2.3 2,-0.0 2,-0.4 -0.978 45.5-126.7-161.0 166.6 31.2 25.0 17.7 61 64 A V E -D 101 0A 1 7,-0.4 7,-2.5 -2,-0.3 2,-0.5 -0.996 22.9-165.5-127.4 127.9 31.4 26.3 14.2 62 65 A V E +DE 100 67A 22 38,-2.8 38,-2.8 -2,-0.4 2,-0.4 -0.960 13.2 168.8-119.3 122.7 34.0 29.0 13.2 63 66 A I E > S-DE 99 66A 2 3,-1.7 3,-1.4 -2,-0.5 36,-0.1 -0.999 78.6 -4.7-128.2 133.3 33.9 31.1 10.0 64 67 A N T 3 S- 0 0 108 34,-0.5 -1,-0.1 -2,-0.4 3,-0.1 0.890 132.1 -56.8 46.6 44.5 36.2 34.1 9.6 65 68 A G T 3 S+ 0 0 61 1,-0.2 2,-0.4 -3,-0.1 -1,-0.2 0.620 114.1 108.6 70.4 15.6 37.3 33.7 13.2 66 69 A Q E < S-E 63 0A 136 -3,-1.4 -3,-1.7 0, 0.0 -1,-0.2 -0.979 73.4-115.2-126.6 140.5 33.8 33.9 14.8 67 70 A E E -E 62 0A 161 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.466 45.9-164.5 -62.5 131.6 31.5 31.2 16.5 68 71 A V - 0 0 26 -7,-2.5 -7,-0.4 -2,-0.1 2,-0.1 -0.867 20.7 -88.0-123.8 164.9 28.4 31.0 14.1 69 72 A K + 0 0 167 -2,-0.3 17,-2.5 17,-0.2 2,-0.3 -0.370 50.7 151.7 -73.5 147.3 24.8 29.7 14.3 70 73 A Y E -I 85 0B 82 15,-0.2 2,-0.3 -2,-0.1 15,-0.2 -0.970 22.0-155.5-165.4 162.1 23.9 26.1 13.4 71 74 A A E -I 84 0B 55 13,-2.0 13,-2.5 -2,-0.3 2,-0.6 -0.999 14.4-135.2-150.0 145.7 21.4 23.4 14.3 72 75 A L E -I 83 0B 82 -2,-0.3 11,-0.2 11,-0.2 3,-0.1 -0.906 26.6-144.4 -99.7 122.7 21.1 19.6 14.2 73 76 A G - 0 0 38 9,-2.4 2,-0.1 -2,-0.6 3,-0.1 -0.140 40.8 -64.3 -71.9 177.2 17.8 18.3 12.8 74 77 A E - 0 0 177 1,-0.1 -1,-0.2 7,-0.1 0, 0.0 -0.380 63.6 -95.8 -64.3 138.6 16.0 15.2 14.1 75 78 A R - 0 0 106 6,-0.1 6,-0.2 1,-0.1 2,-0.2 -0.312 29.6-157.0 -56.4 133.1 17.9 11.9 13.6 76 79 A Q > - 0 0 100 4,-3.0 3,-1.9 1,-0.3 -1,-0.1 -0.481 39.4-107.6-113.6 59.8 16.8 10.1 10.5 77 80 A S G > S- 0 0 82 1,-0.3 3,-1.8 2,-0.2 -1,-0.3 -0.277 93.6 -0.0 69.8-135.0 17.8 6.6 11.4 78 81 A Y G 3 S+ 0 0 37 1,-0.3 -1,-0.3 -3,-0.1 3,-0.1 0.620 127.2 67.1 -68.0 -15.0 20.9 5.2 9.6 79 82 A K G < S- 0 0 20 -3,-1.9 -26,-0.3 1,-0.2 -1,-0.3 0.659 96.6-149.8 -73.5 -14.7 21.3 8.5 7.6 80 83 A G < - 0 0 0 -3,-1.8 -4,-3.0 -28,-0.1 -26,-0.3 -0.473 34.3 -41.0 76.8-149.3 22.2 10.3 10.9 81 84 A S - 0 0 18 -28,-2.0 -28,-0.3 -6,-0.2 -6,-0.1 -0.966 50.9-126.5-128.2 124.0 21.3 14.0 11.6 82 85 A P - 0 0 23 0, 0.0 -9,-2.4 0, 0.0 2,-0.6 -0.398 18.1-146.4 -68.1 141.4 21.6 16.9 9.2 83 86 A M E -HI 51 72B 0 -32,-3.1 -32,-2.6 -11,-0.2 2,-0.5 -0.917 8.1-159.2-112.5 108.0 23.6 19.9 10.3 84 87 A E E -HI 50 71B 100 -13,-2.5 -13,-2.0 -2,-0.6 2,-0.5 -0.739 8.9-164.3 -85.6 123.5 22.4 23.2 9.1 85 88 A I E -HI 49 70B 0 -36,-3.1 -36,-1.8 -2,-0.5 2,-0.7 -0.946 12.7-140.5-114.9 125.1 25.0 26.0 9.2 86 89 A S E -H 48 0B 49 -17,-2.5 -38,-0.2 -2,-0.5 -17,-0.2 -0.716 18.7-138.7 -81.5 114.2 24.2 29.7 8.9 87 90 A L E - 0 0 16 -40,-3.1 3,-0.1 -2,-0.7 -18,-0.1 -0.355 4.6-141.3 -70.9 142.8 26.8 31.6 6.8 88 91 A P E S+ 0 0 66 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.870 87.7 26.3 -73.4 -27.7 27.7 34.9 8.3 89 92 A I E S- 0 0 110 -43,-0.1 -43,-0.0 -42,-0.0 0, 0.0 -0.997 91.6-107.4-137.8 133.2 27.8 36.5 4.8 90 93 A A E - 0 0 29 -2,-0.4 2,-0.4 -3,-0.1 -43,-0.2 -0.268 35.5-137.9 -58.7 143.8 26.0 35.6 1.7 91 94 A L E -H 46 0B 5 -45,-2.3 -45,-2.4 -47,-0.1 2,-0.1 -0.846 5.1-139.8-111.1 138.7 28.2 33.9 -0.9 92 95 A S > - 0 0 59 -2,-0.4 3,-1.9 -48,-0.2 -49,-0.2 -0.413 49.8 -65.1 -83.5 170.1 28.1 34.6 -4.7 93 96 A K T 3 S+ 0 0 129 1,-0.3 -51,-0.2 -51,-0.2 -1,-0.2 -0.301 122.7 9.0 -55.6 134.6 28.5 31.8 -7.2 94 97 A N T 3 S+ 0 0 94 -53,-1.9 -1,-0.3 1,-0.2 2,-0.2 0.449 91.4 143.6 75.8 1.3 31.9 30.1 -7.1 95 98 A Q < - 0 0 75 -3,-1.9 -54,-2.6 -52,-0.2 2,-0.4 -0.506 37.8-147.2 -74.7 141.0 32.9 31.9 -3.9 96 99 A E E +C 40 0A 103 -56,-0.2 2,-0.3 -2,-0.2 -56,-0.2 -0.931 21.0 169.1-112.3 132.9 35.0 29.9 -1.4 97 100 A I E -C 39 0A 20 -58,-1.9 -58,-2.9 -2,-0.4 2,-0.5 -0.878 30.2-125.1-124.0 168.0 35.1 30.0 2.3 98 101 A V E -C 38 0A 75 -2,-0.3 2,-0.5 -60,-0.2 -34,-0.5 -0.948 21.0-166.9-109.3 127.6 36.7 27.9 5.0 99 102 A I E -CD 37 63A 1 -62,-2.4 -62,-2.8 -2,-0.5 2,-0.7 -0.967 5.7-158.5-115.9 115.1 34.3 26.6 7.7 100 103 A E E -CD 36 62A 74 -38,-2.8 -38,-2.8 -2,-0.5 2,-0.6 -0.845 7.5-166.9-102.2 113.5 36.0 25.1 10.8 101 104 A I 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H X S+ 0 0 0 -4,-2.5 4,-1.7 -5,-0.2 -1,-0.2 0.956 109.5 44.8 -60.0 -45.7 34.0 -28.2 -6.0 500 503 A L H X S+ 0 0 0 -4,-2.3 4,-3.3 2,-0.2 -2,-0.2 0.881 110.3 53.6 -66.5 -38.5 32.5 -27.1 -2.6 501 504 A A H X S+ 0 0 8 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.897 108.1 50.3 -63.1 -45.3 30.4 -24.3 -4.1 502 505 A Q H X S+ 0 0 19 -4,-2.2 4,-0.5 2,-0.2 -1,-0.2 0.931 116.4 42.0 -51.4 -48.5 28.8 -26.7 -6.6 503 506 A T H >< S+ 0 0 0 -4,-1.7 3,-1.3 1,-0.2 4,-0.3 0.893 109.5 56.6 -74.5 -37.2 28.0 -29.1 -3.8 504 507 A L H >< S+ 0 0 16 -4,-3.3 3,-1.5 1,-0.3 -1,-0.2 0.875 98.4 64.4 -63.8 -31.4 26.8 -26.4 -1.4 505 508 A Q H 3< S+ 0 0 45 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.755 107.6 40.0 -59.7 -29.3 24.3 -25.3 -4.1 506 509 A R T << S+ 0 0 113 -3,-1.3 -1,-0.3 -4,-0.5 -2,-0.2 0.237 99.9 172.1-103.0 9.4 22.5 -28.7 -3.7 507 510 A A < + 0 0 20 -3,-1.5 2,-0.2 -4,-0.3 35,-0.1 -0.424 42.1 64.8 -66.8 143.5 22.8 -28.9 0.1 508 511 A P + 0 0 88 0, 0.0 34,-0.1 0, 0.0 31,-0.1 0.357 61.5 175.7 -80.1 153.9 21.8 -30.7 2.1 509 512 A L - 0 0 15 29,-0.3 -36,-0.1 -2,-0.2 -2,-0.0 -0.702 48.6 -75.4-101.7 167.8 23.4 -34.0 1.2 510 513 A P > - 0 0 73 0, 0.0 4,-1.8 0, 0.0 3,-0.4 -0.357 39.8-121.6 -63.1 148.6 22.9 -37.0 3.4 511 514 A L H > S+ 0 0 62 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.872 112.2 60.1 -58.7 -41.5 24.9 -36.9 6.6 512 515 A G H > S+ 0 0 37 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.908 103.4 51.1 -51.6 -45.6 26.6 -40.2 5.7 513 516 A H H > S+ 0 0 13 -3,-0.4 4,-2.3 1,-0.2 3,-0.4 0.969 110.0 48.5 -58.6 -56.5 28.0 -38.6 2.5 514 517 A I H X S+ 0 0 0 -4,-1.8 4,-2.3 1,-0.2 -1,-0.2 0.896 110.3 51.3 -47.7 -46.3 29.4 -35.6 4.4 515 518 A K H X S+ 0 0 105 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.866 110.6 49.0 -62.7 -36.8 31.1 -37.9 7.0 516 519 A R H X S+ 0 0 45 -4,-2.0 4,-2.5 -3,-0.4 5,-0.3 0.885 107.3 55.7 -71.0 -35.8 32.7 -39.9 4.3 517 520 A M H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 5,-0.4 0.895 109.8 45.1 -63.3 -42.5 33.8 -36.7 2.7 518 521 A Q H X S+ 0 0 31 -4,-2.3 4,-1.9 -5,-0.2 -1,-0.2 0.948 111.9 54.4 -63.9 -44.4 35.6 -35.7 5.9 519 522 A E H < S+ 0 0 139 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.871 121.6 26.8 -53.5 -42.7 37.0 -39.3 6.1 520 523 A V H < S+ 0 0 20 -4,-2.5 -1,-0.2 1,-0.1 -2,-0.2 0.707 132.6 31.7-101.3 -22.1 38.6 -39.3 2.7 521 524 A Y H < S- 0 0 15 -4,-2.2 -3,-0.2 -5,-0.3 -2,-0.2 0.526 83.4-147.6-112.9 -14.4 39.3 -35.6 2.0 522 525 A N >< + 0 0 83 -4,-1.9 3,-1.6 -5,-0.4 4,-0.4 0.847 29.6 168.0 43.1 47.5 40.0 -34.4 5.5 523 526 A F G > + 0 0 0 -6,-0.4 3,-0.7 1,-0.3 -1,-0.1 0.677 64.6 76.6 -57.7 -20.1 38.6 -30.9 4.7 524 527 A N G 3 S+ 0 0 47 1,-0.2 -1,-0.3 -6,-0.2 -2,-0.1 0.865 92.9 52.1 -62.0 -27.5 38.6 -30.3 8.5 525 528 A A G < S+ 0 0 56 -3,-1.6 -1,-0.2 2,-0.0 -2,-0.2 0.697 84.1 103.1 -82.7 -15.6 42.4 -29.7 8.2 526 529 A I < - 0 0 40 -3,-0.7 -4,-0.0 -4,-0.4 -3,-0.0 -0.438 47.5-171.8 -75.8 135.6 42.4 -27.2 5.4 527 530 A N + 0 0 132 -2,-0.2 2,-0.3 -246,-0.1 -1,-0.1 0.456 43.8 121.4-111.3 -1.1 42.9 -23.6 6.5 528 531 A N > - 0 0 15 1,-0.2 4,-2.8 -247,-0.1 5,-0.3 -0.488 62.4-140.4 -53.9 119.5 42.2 -21.7 3.3 529 532 A S H > S+ 0 0 12 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-4,-2.3 5,-2.3 2,-0.2 -1,-0.2 0.902 113.8 44.6 -66.7 -48.0 28.4 -29.6 7.0 540 543 A I H ><5S+ 0 0 3 -4,-2.7 3,-1.7 3,-0.2 -2,-0.2 0.917 114.3 48.6 -67.4 -44.7 26.0 -27.4 9.1 541 544 A Q H 3<5S+ 0 0 59 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.742 110.3 52.3 -66.6 -22.1 23.2 -27.4 6.4 542 545 A S T 3<5S- 0 0 7 -4,-1.1 -1,-0.3 -5,-0.3 -2,-0.2 0.348 121.0-116.9 -93.6 4.1 23.6 -31.2 6.1 543 546 A K T < 5 + 0 0 138 -3,-1.7 2,-0.9 1,-0.2 -3,-0.2 0.830 51.2 165.4 72.5 44.7 23.1 -31.2 9.9 544 547 A W > < - 0 0 22 -5,-2.3 3,-2.8 1,-0.2 4,-0.5 -0.798 24.7-159.3 -99.2 102.1 26.5 -32.6 11.2 545 548 A E T > S+ 0 0 101 -2,-0.9 3,-1.3 1,-0.3 -1,-0.2 0.769 86.6 67.2 -51.3 -34.4 26.7 -31.9 14.9 546 549 A D T 3> S+ 0 0 104 1,-0.2 4,-0.6 2,-0.1 -1,-0.3 0.771 97.5 54.5 -57.5 -25.3 30.5 -32.3 14.9 547 550 A A H <> S+ 0 0 2 -3,-2.8 4,-3.4 1,-0.2 5,-0.3 0.636 83.4 87.4 -90.6 -13.6 30.8 -29.1 12.8 548 551 A I H <> S+ 0 0 9 -3,-1.3 4,-2.3 -4,-0.5 5,-0.2 0.943 93.5 41.0 -49.3 -58.3 28.8 -26.9 15.2 549 552 A P H > S+ 0 0 77 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.895 115.4 52.0 -60.5 -36.2 31.9 -26.0 17.4 550 553 A L H X S+ 0 0 45 -4,-0.6 4,-2.2 1,-0.2 -2,-0.2 0.915 113.2 44.8 -65.6 -39.8 34.1 -25.5 14.2 551 554 A A H X S+ 0 0 0 -4,-3.4 4,-2.0 2,-0.2 -1,-0.2 0.888 113.0 49.7 -70.5 -37.1 31.4 -23.2 12.7 552 555 A L H X S+ 0 0 20 -4,-2.3 4,-1.4 -5,-0.3 5,-0.2 0.925 111.6 50.5 -65.4 -43.4 31.0 -21.2 15.9 553 556 A K H X S+ 0 0 113 -4,-2.4 4,-2.8 -5,-0.2 3,-0.3 0.933 112.5 44.0 -61.5 -50.0 34.7 -20.8 16.2 554 557 A M H X S+ 0 0 17 -4,-2.2 4,-1.0 1,-0.2 -1,-0.2 0.884 110.5 56.8 -62.3 -37.0 35.2 -19.5 12.6 555 558 A A H < S+ 0 0 2 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.829 119.1 29.2 -65.9 -33.6 32.2 -17.2 12.9 556 559 A T H < S+ 0 0 43 -4,-1.4 -2,-0.2 -3,-0.3 -1,-0.2 0.748 109.4 64.5-100.7 -30.6 33.6 -15.4 16.0 557 560 A E H < S+ 0 0 113 -4,-2.8 2,-0.3 -5,-0.2 -3,-0.1 0.700 117.0 23.8 -72.7 -18.4 37.4 -15.6 15.6 558 561 A Q < - 0 0 18 -4,-1.0 -297,-0.3 -5,-0.2 -282,-0.0 -0.939 66.3-154.4-132.0 167.1 37.2 -13.5 12.5 559 562 A G + 0 0 10 -299,-3.2 2,-0.5 -2,-0.3 -298,-0.2 0.183 36.7 144.0-127.7 18.8 34.6 -11.0 11.4 560 563 A R >> - 0 0 11 -300,-0.4 4,-2.5 1,-0.2 3,-2.1 -0.492 48.3-141.6 -59.4 114.1 34.7 -10.9 7.6 561 564 A M H 3> S+ 0 0 13 -298,-2.1 4,-1.8 -2,-0.5 -1,-0.2 0.798 96.2 66.6 -53.1 -37.2 31.0 -10.4 6.9 562 565 A K H 34 S+ 0 0 87 -299,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.810 118.7 24.5 -50.1 -36.1 31.1 -12.7 3.8 563 566 A F H <> S+ 0 0 0 -3,-2.1 4,-2.1 2,-0.1 -2,-0.2 0.865 121.1 51.9 -96.5 -51.8 31.9 -15.6 6.3 564 567 A T H X S+ 0 0 0 -4,-2.5 4,-2.1 1,-0.2 5,-0.2 0.876 108.4 51.2 -62.0 -42.9 30.5 -14.6 9.7 565 568 A R H X S+ 0 0 53 -4,-1.8 4,-2.7 -5,-0.2 -1,-0.2 0.975 113.1 39.6 -59.9 -60.9 27.0 -13.7 8.5 566 569 A P H > S+ 0 0 29 0, 0.0 4,-3.1 0, 0.0 5,-0.2 0.859 114.4 56.5 -64.3 -27.4 26.1 -16.9 6.6 567 570 A L H X S+ 0 0 1 -4,-2.1 4,-2.8 2,-0.2 -2,-0.2 0.964 110.8 42.3 -64.4 -50.8 27.8 -19.0 9.2 568 571 A F H X S+ 0 0 3 -4,-2.1 4,-2.4 -5,-0.2 -1,-0.2 0.925 115.5 51.2 -57.0 -47.0 25.6 -17.5 12.0 569 572 A K H X S+ 0 0 103 -4,-2.7 4,-1.4 2,-0.2 3,-0.2 0.964 111.8 45.8 -56.8 -55.8 22.6 -17.8 9.7 570 573 A D H >X S+ 0 0 18 -4,-3.1 3,-0.8 1,-0.2 4,-0.6 0.940 113.5 50.1 -51.6 -51.4 23.2 -21.4 8.9 571 574 A L H >< S+ 0 0 1 -4,-2.8 3,-0.6 1,-0.3 6,-0.3 0.843 109.7 51.3 -54.5 -38.3 23.9 -22.2 12.6 572 575 A A H 3< S+ 0 0 21 -4,-2.4 -1,-0.3 -3,-0.2 -2,-0.2 0.771 107.5 52.6 -72.9 -23.2 20.6 -20.5 13.6 573 576 A A H << S+ 0 0 91 -4,-1.4 2,-0.6 -3,-0.8 -1,-0.2 0.481 92.3 83.5 -92.8 -3.1 18.7 -22.5 11.1 574 577 A F S XX S- 0 0 13 -3,-0.6 3,-1.9 -4,-0.6 4,-1.9 -0.901 75.9-146.3-102.9 115.8 20.0 -25.8 12.4 575 578 A D H 3> S+ 0 0 117 -2,-0.6 4,-0.5 1,-0.3 -1,-0.2 0.855 95.1 55.6 -57.4 -38.9 17.9 -26.7 15.4 576 579 A K H 34 S+ 0 0 122 1,-0.2 -1,-0.3 2,-0.1 4,-0.2 0.705 120.2 31.2 -62.7 -20.5 20.7 -28.3 17.4 577 580 A S H <> S+ 0 0 0 -3,-1.9 4,-2.5 -6,-0.3 -2,-0.2 0.525 91.0 98.2-116.2 -9.8 22.8 -25.2 17.1 578 581 A H H X S+ 0 0 77 -4,-1.9 4,-2.0 1,-0.2 5,-0.2 0.897 86.4 44.8 -47.6 -55.5 20.1 -22.5 17.1 579 582 A D H X S+ 0 0 98 -4,-0.5 4,-2.6 1,-0.2 -1,-0.2 0.911 114.0 48.7 -61.1 -41.6 20.3 -21.7 20.8 580 583 A Q H > S+ 0 0 82 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.833 107.9 57.4 -70.2 -27.3 24.2 -21.6 20.9 581 584 A A H X S+ 0 0 0 -4,-2.5 4,-2.3 -10,-0.2 -2,-0.2 0.968 112.0 38.6 -63.5 -52.6 24.1 -19.3 17.8 582 585 A V H X S+ 0 0 20 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.900 117.0 51.9 -67.4 -37.3 22.0 -16.6 19.4 583 586 A R H X S+ 0 0 127 -4,-2.6 4,-2.5 -5,-0.2 -1,-0.2 0.946 111.2 47.2 -59.3 -47.3 23.8 -17.1 22.7 584 587 A T H X S+ 0 0 17 -4,-2.7 4,-1.8 1,-0.2 -2,-0.2 0.905 111.6 49.8 -64.6 -44.4 27.2 -16.7 21.0 585 588 A Y H X S+ 0 0 2 -4,-2.3 4,-2.7 1,-0.2 3,-0.4 0.960 111.1 50.3 -54.5 -51.7 26.1 -13.6 19.1 586 589 A Q H < S+ 0 0 103 -4,-2.5 4,-0.4 1,-0.2 -2,-0.2 0.872 111.0 48.6 -62.2 -36.8 24.8 -12.1 22.3 587 590 A E H < S+ 0 0 143 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.827 121.9 34.7 -66.6 -31.6 28.1 -12.8 24.2 588 591 A H H >< S+ 0 0 68 -4,-1.8 3,-1.1 -3,-0.4 -2,-0.2 0.674 90.8 93.4 -97.8 -19.5 30.2 -11.3 21.4 589 592 A K G >< S+ 0 0 75 -4,-2.7 3,-1.9 1,-0.3 -1,-0.1 0.826 81.1 55.6 -47.0 -48.8 28.0 -8.5 20.2 590 593 A A G 3 S+ 0 0 102 -4,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.854 113.7 40.3 -57.3 -38.3 29.5 -5.7 22.3 591 594 A S G < S+ 0 0 55 -3,-1.1 -1,-0.3 -4,-0.2 2,-0.2 0.156 98.1 103.2-102.3 17.4 33.0 -6.3 21.1 592 595 A M S < S- 0 0 33 -3,-1.9 -36,-0.0 -4,-0.2 -331,-0.0 -0.622 89.1 -85.2 -91.2 156.1 32.0 -6.8 17.4 593 596 A H > - 0 0 4 -2,-0.2 4,-2.9 -332,-0.2 5,-0.2 -0.413 44.2-125.9 -53.3 133.6 32.3 -4.4 14.5 594 597 A P H > S+ 0 0 37 0, 0.0 4,-1.5 0, 0.0 -1,-0.1 0.737 107.2 48.1 -64.8 -24.8 29.2 -2.2 14.8 595 598 A V H > S+ 0 0 8 2,-0.2 4,-2.7 -485,-0.2 5,-0.2 0.900 115.4 44.6 -81.0 -41.4 28.0 -2.8 11.3 596 599 A T H > S+ 0 0 2 2,-0.2 4,-3.1 1,-0.2 5,-0.3 0.899 112.1 53.8 -62.6 -39.2 28.6 -6.6 11.5 597 600 A A H X S+ 0 0 10 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.922 110.6 46.4 -64.8 -43.7 26.9 -6.5 14.9 598 601 A M H X S+ 0 0 55 -4,-1.5 4,-2.3 -5,-0.2 -1,-0.2 0.945 116.0 43.9 -66.2 -45.6 23.9 -4.8 13.4 599 602 A L H X S+ 0 0 5 -4,-2.7 4,-3.0 2,-0.2 -2,-0.2 0.904 113.3 48.9 -70.3 -42.2 23.6 -7.1 10.4 600 603 A V H X S+ 0 0 0 -4,-3.1 4,-2.2 2,-0.2 -1,-0.2 0.958 110.9 54.1 -60.6 -48.3 24.2 -10.4 12.3 601 604 A G H X>S+ 0 0 4 -4,-2.3 5,-2.3 -5,-0.3 4,-0.7 0.894 110.9 44.3 -45.3 -50.6 21.5 -9.2 14.8 602 605 A K H ><5S+ 0 0 133 -4,-2.3 3,-1.2 1,-0.2 -2,-0.2 0.950 112.1 51.1 -64.9 -47.6 19.0 -8.6 12.0 603 606 A D H 3<5S+ 0 0 38 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.833 116.3 42.9 -56.6 -34.6 19.8 -12.0 10.2 604 607 A L H 3<5S- 0 0 14 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.534 107.7-125.7 -84.7 -7.7 19.3 -13.7 13.6 605 608 A K T <<5 + 0 0 188 -3,-1.2 2,-0.3 -4,-0.7 -3,-0.2 0.922 58.2 150.4 52.1 49.4 16.1 -11.7 14.6 606 609 A V < 0 0 25 -5,-2.3 -1,-0.2 -6,-0.1 -2,-0.1 -0.896 360.0 360.0-115.9 150.2 17.7 -10.7 17.9 607 610 A D 0 0 180 -2,-0.3 -5,-0.0 -5,-0.0 -6,-0.0 -0.728 360.0 360.0 70.6 360.0 17.0 -7.4 19.8