==== 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 IMMUNE SYSTEM 18-MAR-09 3GOD . COMPND 2 MOLECULE: CAS1; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR B.WIEDENHEFT . 1231 7 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 51283.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 952 77.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 59 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 88 7.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 9 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 . 74 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 114 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 563 45.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 38 3.1 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 2 0 3 0 7 3 3 0 0 7 2 2 3 0 0 0 0 3 6 2 1 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 3 6 2 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 1 8 2 3 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 0 0 1 2 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 3 A D 0 0 165 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-117.9 12.6 25.0 14.1 2 4 A I - 0 0 50 1,-0.1 5,-0.0 2,-0.1 0, 0.0 0.058 360.0-122.7 -31.6 116.9 14.8 27.4 16.0 3 5 A S > - 0 0 34 1,-0.1 4,-1.9 4,-0.0 5,-0.2 -0.188 13.7-119.4 -63.7 155.6 18.1 28.0 14.1 4 6 A P H > S+ 0 0 64 0, 0.0 4,-2.4 0, 0.0 -1,-0.1 0.862 115.8 55.4 -67.1 -30.3 21.5 27.3 15.7 5 7 A S H > S+ 0 0 47 2,-0.2 4,-1.7 1,-0.2 5,-0.1 0.897 107.6 45.9 -67.0 -41.8 22.4 30.9 15.2 6 8 A E H > S+ 0 0 86 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.830 110.2 54.6 -70.4 -32.3 19.3 32.2 17.0 7 9 A L H X S+ 0 0 3 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.925 106.4 52.1 -65.0 -44.1 20.0 29.8 19.8 8 10 A K H X S+ 0 0 117 -4,-2.4 4,-2.9 2,-0.2 -2,-0.2 0.879 107.6 52.6 -57.4 -39.6 23.5 31.3 20.0 9 11 A T H X S+ 0 0 14 -4,-1.7 4,-2.4 2,-0.2 -1,-0.2 0.865 109.4 48.6 -61.0 -37.8 21.8 34.8 20.2 10 12 A I H X S+ 0 0 49 -4,-1.7 4,-0.5 2,-0.2 -2,-0.2 0.889 112.8 48.3 -70.5 -39.4 19.7 33.6 23.1 11 13 A L H >< S+ 0 0 43 -4,-2.4 3,-1.5 2,-0.2 4,-0.4 0.937 110.9 49.8 -64.9 -45.7 22.7 32.2 24.7 12 14 A H H >< S+ 0 0 15 -4,-2.9 3,-1.5 1,-0.3 -2,-0.2 0.904 104.6 60.7 -62.0 -36.3 24.7 35.5 24.1 13 15 A S H 3< S+ 0 0 11 -4,-2.4 292,-0.3 1,-0.3 -1,-0.3 0.665 99.8 56.6 -64.6 -13.9 21.7 37.4 25.7 14 16 A K T << S+ 0 0 58 -3,-1.5 -1,-0.3 -4,-0.5 -2,-0.2 0.552 71.7 123.2 -98.7 -4.0 22.2 35.5 28.9 15 17 A R < - 0 0 44 -3,-1.5 38,-0.2 -4,-0.4 289,-0.1 -0.312 42.2-168.1 -55.1 133.3 25.8 36.5 29.5 16 18 A A + 0 0 37 36,-0.6 2,-0.3 37,-0.0 37,-0.2 0.598 49.0 91.2-104.4 -15.1 25.9 38.1 33.0 17 19 A N E +a 53 0A 41 35,-2.7 37,-2.7 32,-0.2 38,-0.6 -0.616 35.8 165.4 -94.4 144.7 29.3 39.7 33.3 18 20 A L E -a 55 0A 6 -2,-0.3 2,-0.4 35,-0.2 38,-0.2 -0.905 22.0-151.6-152.9 120.6 30.3 43.2 32.3 19 21 A Y E -a 56 0A 42 36,-2.1 38,-2.9 -2,-0.3 2,-0.5 -0.817 12.9-165.6-105.0 141.2 33.6 44.6 33.6 20 22 A Y E -a 57 0A 12 -2,-0.4 2,-0.3 36,-0.2 38,-0.2 -0.970 25.4-168.7-118.7 114.7 34.5 48.2 34.3 21 23 A L E +a 58 0A 7 36,-3.6 38,-3.2 -2,-0.5 2,-0.3 -0.812 16.5 170.8-118.4 142.1 38.3 48.3 34.6 22 24 A Q + 0 0 73 -2,-0.3 39,-0.2 36,-0.2 38,-0.1 -0.979 64.6 8.9-139.5 152.7 40.7 51.0 35.8 23 25 A H S S+ 0 0 123 37,-3.0 15,-0.4 -2,-0.3 2,-0.3 0.870 101.6 99.6 44.5 53.2 44.5 50.9 36.6 24 26 A C E -i 62 0B 6 37,-0.6 39,-1.0 36,-0.2 2,-0.4 -0.963 68.6-117.0-154.3 168.1 45.2 47.5 35.2 25 27 A R E -iJ 63 36B 98 11,-1.9 11,-2.0 -2,-0.3 2,-0.5 -0.960 18.7-150.6-109.8 131.4 46.5 45.6 32.1 26 28 A V E +iJ 64 35B 0 37,-2.5 39,-1.2 -2,-0.4 2,-0.3 -0.870 41.1 133.7-101.2 130.0 44.2 43.3 30.1 27 29 A L E - J 0 34B 22 7,-2.4 7,-2.7 -2,-0.5 2,-0.5 -0.866 56.3 -84.3-162.3 178.9 46.2 40.5 28.5 28 30 A V E + J 0 33B 50 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.928 36.5 178.1-112.3 131.9 46.5 36.7 27.9 29 31 A N E > S- J 0 32B 53 3,-2.5 3,-2.1 -2,-0.5 -2,-0.0 -0.979 74.0 -18.4-138.9 107.4 48.0 34.5 30.6 30 32 A G T 3 S- 0 0 64 -2,-0.4 3,-0.1 1,-0.3 -1,-0.0 0.857 127.7 -52.5 59.6 38.1 48.2 30.8 30.0 31 33 A G T 3 S+ 0 0 60 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.340 118.6 109.2 80.6 -10.7 45.6 31.0 27.3 32 34 A R E < S-J 29 0B 67 -3,-2.1 -3,-2.5 17,-0.0 2,-0.4 -0.790 70.4-124.7 -97.2 147.4 43.1 32.9 29.5 33 35 A V E +J 28 0B 4 15,-0.4 15,-2.3 -2,-0.3 2,-0.3 -0.735 46.3 160.3 -86.4 130.0 42.1 36.6 29.2 34 36 A E E -JK 27 47B 0 -7,-2.7 -7,-2.4 -2,-0.4 2,-0.4 -0.936 36.4-129.0-144.0 164.1 42.8 38.3 32.5 35 37 A Y E -JK 26 46B 40 11,-2.1 11,-3.3 -2,-0.3 2,-0.5 -0.950 21.9-154.6-122.0 145.0 43.4 41.7 34.0 36 38 A V E -JK 25 45B 1 -11,-2.0 -11,-1.9 -2,-0.4 2,-0.3 -0.973 9.6-173.1-127.9 121.2 46.3 42.5 36.2 37 39 A T E - K 0 44B 20 7,-1.8 7,-2.4 -2,-0.5 2,-0.6 -0.849 26.9-123.3-106.9 150.4 46.7 45.1 38.9 38 40 A D E - K 0 43B 108 -15,-0.4 5,-0.2 -2,-0.3 2,-0.1 -0.870 25.2-178.9-100.4 124.9 50.0 45.9 40.6 39 41 A E E > - K 0 42B 94 3,-1.0 3,-1.2 -2,-0.6 2,-1.1 -0.495 50.2 -99.1-120.6 55.1 49.8 45.6 44.4 40 42 A G T 3 S+ 0 0 84 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 -0.475 110.3 11.8 67.6 -98.5 53.4 46.5 45.5 41 43 A R T 3 S+ 0 0 176 -2,-1.1 2,-0.5 1,-0.2 -1,-0.3 0.952 131.8 44.8 -78.7 -49.9 55.0 43.1 46.1 42 44 A H E < S-K 39 0B 56 -3,-1.2 -3,-1.0 -4,-0.1 2,-0.3 -0.830 71.3-143.9-103.2 128.9 52.3 40.9 44.5 43 45 A S E -K 38 0B 35 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.651 22.0-136.9 -67.9 138.3 50.6 41.5 41.2 44 46 A H E -K 37 0B 24 -7,-2.4 -7,-1.8 -2,-0.3 2,-0.4 -0.858 14.2-158.5 -98.7 140.8 46.9 40.4 41.3 45 47 A Y E -K 36 0B 75 1090,-1.9 2,-0.5 -2,-0.4 -9,-0.2 -0.983 5.3-165.8-122.7 123.9 45.5 38.5 38.3 46 48 A W E -K 35 0B 58 -11,-3.3 -11,-2.1 -2,-0.4 2,-0.2 -0.934 17.4-128.3-121.2 126.2 41.7 38.4 37.7 47 49 A N E -K 34 0B 56 1085,-0.7 -13,-0.2 -2,-0.5 -2,-0.0 -0.463 9.3-153.4 -71.8 139.5 40.1 36.0 35.4 48 50 A I - 0 0 3 -15,-2.3 2,-1.7 -2,-0.2 -15,-0.4 -0.930 10.6-148.4-108.1 105.8 37.7 37.2 32.6 49 51 A P > - 0 0 43 0, 0.0 3,-2.0 0, 0.0 4,-0.2 -0.551 17.6-169.5 -73.5 89.9 35.2 34.4 31.8 50 52 A I G > S+ 0 0 39 -2,-1.7 3,-1.1 1,-0.3 -33,-0.0 0.771 77.1 56.8 -61.8 -26.3 34.9 35.4 28.2 51 53 A A G 3 S+ 0 0 76 1,-0.3 -1,-0.3 -3,-0.1 -36,-0.0 0.653 111.6 44.1 -77.9 -12.5 32.0 33.2 27.4 52 54 A N G < S+ 0 0 72 -3,-2.0 -35,-2.7 -37,-0.1 -36,-0.6 0.214 99.7 93.3-112.9 12.3 29.9 34.7 30.1 53 55 A T E < -a 17 0A 0 -3,-1.1 -35,-0.2 -4,-0.2 3,-0.1 -0.890 46.2-172.9-113.9 135.7 30.9 38.4 29.4 54 56 A T E - 0 0 2 -37,-2.7 24,-2.1 -2,-0.4 2,-0.3 0.916 69.6 -14.9 -88.3 -49.5 29.2 41.0 27.3 55 57 A S E -ab 18 78A 0 -38,-0.6 -36,-2.1 22,-0.2 2,-0.5 -0.993 47.5-135.4-147.7 159.9 31.7 43.8 27.3 56 58 A L E -ab 19 79A 0 22,-2.4 24,-3.0 -2,-0.3 2,-0.5 -0.973 16.4-159.1-107.8 134.2 34.8 45.3 28.9 57 59 A L E -ab 20 80A 0 -38,-2.9 -36,-3.6 -2,-0.5 2,-0.6 -0.965 9.2-161.5-107.2 123.0 34.9 49.0 29.7 58 60 A L E +ab 21 81A 0 22,-3.3 24,-1.8 -2,-0.5 -36,-0.2 -0.922 18.4 165.7-111.0 117.1 38.5 50.2 30.1 59 61 A G > - 0 0 0 -38,-3.2 3,-1.1 -2,-0.6 635,-0.2 0.139 45.3 -5.2-106.5-146.0 38.9 53.6 31.9 60 62 A T T 3 S+ 0 0 48 23,-0.3 -37,-3.0 1,-0.2 -1,-0.3 -0.168 125.5 8.2 -50.2 132.5 41.8 55.5 33.4 61 63 A G T 3 S+ 0 0 43 -39,-0.2 -37,-0.6 1,-0.2 2,-0.3 0.764 95.8 131.9 71.2 26.8 45.2 53.7 33.5 62 64 A T E < +i 24 0B 4 -3,-1.1 632,-2.6 -39,-0.2 633,-0.4 -0.715 28.8 177.0-103.2 160.5 44.3 50.7 31.4 63 65 A S E -iL 25 693B 20 -39,-1.0 -37,-2.5 630,-0.3 2,-0.3 -0.956 8.3-161.7-146.7 168.1 45.9 49.0 28.5 64 66 A I E -iL 26 692B 0 628,-2.0 628,-2.3 -2,-0.3 2,-0.3 -0.989 13.9-128.9-150.2 151.9 45.0 45.9 26.5 65 67 A T E > - L 0 691B 33 -39,-1.2 4,-2.5 -2,-0.3 3,-0.3 -0.711 21.6-119.7-103.5 155.0 47.0 43.6 24.2 66 68 A Q H > S+ 0 0 6 624,-2.4 4,-2.7 -2,-0.3 5,-0.1 0.847 115.2 57.8 -53.9 -41.1 46.2 42.4 20.6 67 69 A A H > S+ 0 0 25 623,-0.4 4,-1.7 2,-0.2 -1,-0.2 0.891 107.9 45.7 -60.9 -42.0 46.3 38.8 21.9 68 70 A A H > S+ 0 0 0 -3,-0.3 4,-2.8 -42,-0.2 -2,-0.2 0.920 110.6 54.1 -64.6 -41.7 43.5 39.7 24.4 69 71 A X H X S+ 0 0 0 -4,-2.5 4,-3.1 1,-0.2 5,-0.3 0.896 107.0 52.7 -59.9 -40.2 41.6 41.5 21.6 70 72 A R H X S+ 0 0 81 -4,-2.7 4,-2.0 2,-0.2 -1,-0.2 0.932 112.3 42.5 -60.9 -49.9 41.8 38.3 19.6 71 73 A E H X S+ 0 0 37 -4,-1.7 4,-1.1 2,-0.2 -2,-0.2 0.907 117.9 46.6 -64.9 -44.2 40.3 36.1 22.3 72 74 A L H <>S+ 0 0 0 -4,-2.8 5,-2.9 2,-0.2 3,-0.4 0.920 112.9 48.4 -60.0 -50.6 37.7 38.7 23.2 73 75 A A H ><5S+ 0 0 2 -4,-3.1 3,-2.0 1,-0.2 -2,-0.2 0.916 108.3 54.9 -59.5 -43.2 36.6 39.3 19.6 74 76 A R H 3<5S+ 0 0 136 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.795 109.3 48.2 -59.7 -33.1 36.4 35.6 19.0 75 77 A A T 3<5S- 0 0 21 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.379 118.9-112.1 -91.6 7.8 34.0 35.3 21.9 76 78 A G T < 5 + 0 0 3 -3,-2.0 2,-0.5 1,-0.2 -3,-0.2 0.802 63.8 154.2 68.4 29.3 31.9 38.2 20.7 77 79 A V < - 0 0 0 -5,-2.9 -1,-0.2 -6,-0.1 -22,-0.2 -0.778 36.6-138.7 -95.5 125.3 32.9 40.4 23.6 78 80 A L E -b 55 0A 0 -24,-2.1 -22,-2.4 -2,-0.5 2,-0.4 -0.531 11.2-155.4 -75.1 151.7 32.8 44.2 23.0 79 81 A V E -bC 56 102A 0 23,-2.2 23,-3.7 -24,-0.2 2,-0.4 -0.990 11.9-175.3-131.2 121.1 35.6 46.4 24.3 80 82 A G E -bC 57 101A 0 -24,-3.0 -22,-3.3 -2,-0.4 2,-0.6 -0.938 19.0-144.0-116.9 142.1 35.0 50.1 25.0 81 83 A F E +bC 58 100A 0 19,-2.8 19,-2.9 -2,-0.4 2,-0.2 -0.908 28.6 179.2-103.2 122.7 37.4 52.8 26.1 82 84 A C E - C 0 99A 0 -24,-1.8 17,-0.2 -2,-0.6 616,-0.1 -0.743 23.6-110.5-117.9 170.5 35.7 55.3 28.5 83 85 A G - 0 0 0 15,-0.7 3,-0.4 4,-0.6 -23,-0.3 -0.120 43.7 -75.5 -90.4-173.5 36.9 58.4 30.3 84 86 A G S > S+ 0 0 17 4,-0.3 3,-2.2 1,-0.2 -1,-0.1 -0.625 98.9 0.2 -86.9 148.8 37.6 59.0 33.9 85 87 A G T 3 S- 0 0 58 1,-0.3 -1,-0.2 -2,-0.3 141,-0.1 0.772 126.0 -57.4 56.4 37.0 35.1 59.5 36.7 86 88 A G T 3 S+ 0 0 10 -3,-0.4 -1,-0.3 1,-0.3 129,-0.1 0.508 107.0 125.8 75.5 3.4 31.9 59.3 34.6 87 89 A T < - 0 0 55 -3,-2.2 -4,-0.6 127,-0.2 -1,-0.3 -0.538 69.7 -78.3 -92.7 166.3 33.1 62.1 32.3 88 90 A P - 0 0 13 0, 0.0 -4,-0.3 0, 0.0 10,-0.3 -0.155 25.3-128.9 -63.0 149.9 33.4 61.8 28.5 89 91 A L S S- 0 0 1 8,-2.3 2,-0.3 1,-0.3 9,-0.2 0.966 90.0 -32.5 -56.6 -49.6 36.4 60.0 26.7 90 92 A F E -O 97 0C 9 7,-1.5 7,-3.1 -7,-0.1 2,-0.4 -0.978 55.7-132.2-161.1 172.9 36.5 63.2 24.8 91 93 A S E -O 96 0C 43 -2,-0.3 2,-0.5 5,-0.2 5,-0.2 -0.998 10.7-171.3-136.2 125.0 34.4 66.1 23.3 92 94 A A E > -O 95 0C 35 3,-2.3 3,-1.3 -2,-0.4 2,-0.3 -0.956 68.7 -48.9-123.8 109.3 34.7 67.4 19.8 93 95 A N T 3 S- 0 0 133 -2,-0.5 0, 0.0 1,-0.2 0, 0.0 -0.494 123.3 -15.8 54.1-122.6 32.6 70.5 19.5 94 96 A E T 3 S+ 0 0 175 -2,-0.3 2,-0.6 -3,-0.1 -1,-0.2 0.451 118.8 94.5 -87.7 1.5 29.2 70.1 20.9 95 97 A V E < -O 92 0C 24 -3,-1.3 -3,-2.3 161,-0.0 2,-0.4 -0.841 56.8-160.9-107.5 122.5 29.5 66.3 20.9 96 98 A D E -O 91 0C 26 -2,-0.6 2,-0.6 159,-0.5 161,-0.3 -0.784 4.9-155.7 -93.6 134.6 30.6 64.2 23.9 97 99 A V E +O 90 0C 14 -7,-3.1 -8,-2.3 -2,-0.4 -7,-1.5 -0.952 12.8 178.6-110.6 112.1 31.9 60.6 23.3 98 100 A E S S+ 0 0 21 -2,-0.6 -15,-0.7 1,-0.3 2,-0.4 0.855 71.0 16.4 -77.8 -40.9 31.4 58.5 26.5 99 101 A V E -C 82 0A 15 -17,-0.2 2,-0.7 -11,-0.1 -1,-0.3 -0.986 59.3-149.3-143.9 124.3 32.8 55.3 25.1 100 102 A S E -C 81 0A 13 -19,-2.9 -19,-2.8 -2,-0.4 2,-0.4 -0.870 32.4-149.4 -85.8 114.7 34.9 54.4 22.1 101 103 A W E -C 80 0A 21 -2,-0.7 621,-0.8 -21,-0.2 2,-0.6 -0.663 17.2-160.3 -95.2 132.3 33.7 50.9 21.1 102 104 A L E -CD 79 721A 0 -23,-3.7 -23,-2.2 -2,-0.4 619,-0.2 -0.941 20.0-167.0-101.7 122.4 35.7 48.1 19.5 103 105 A T E - D 0 720A 0 617,-2.5 617,-2.1 -2,-0.6 -25,-0.1 -0.883 28.9-100.1-110.8 140.1 33.3 45.6 17.9 104 106 A P E - D 0 719A 4 0, 0.0 615,-0.3 0, 0.0 614,-0.1 -0.295 33.6-174.7 -57.6 136.7 34.2 42.2 16.6 105 107 A Q S S+ 0 0 27 613,-2.6 614,-0.2 612,-0.3 613,-0.1 0.459 73.3 52.2-112.1 -7.6 34.6 42.1 12.8 106 108 A S S S+ 0 0 29 612,-0.8 2,-0.9 1,-0.1 612,-0.1 0.288 83.3 86.0-114.2 7.3 35.2 38.4 12.0 107 109 A E S S- 0 0 68 611,-0.2 -1,-0.1 -34,-0.0 768,-0.1 -0.779 87.1-132.8-104.5 84.4 32.2 36.8 13.7 108 110 A Y - 0 0 53 -2,-0.9 766,-0.1 766,-0.1 -2,-0.1 -0.071 18.0-140.6 -54.9 128.9 29.8 37.3 10.8 109 111 A R - 0 0 55 1,-0.1 766,-0.4 -4,-0.1 133,-0.1 -0.400 24.3 -93.5 -81.9 156.0 26.5 38.8 11.8 110 112 A P - 0 0 17 0, 0.0 4,-0.3 0, 0.0 -1,-0.1 -0.284 30.4-147.4 -55.0 157.9 23.0 37.8 10.5 111 113 A T S > S+ 0 0 10 761,-0.2 4,-2.2 2,-0.1 5,-0.2 0.622 76.9 80.8-107.7 -18.9 22.0 40.0 7.6 112 114 A E H > S+ 0 0 70 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.908 93.4 44.2 -63.6 -44.9 18.2 40.3 8.0 113 115 A Y H > S+ 0 0 23 129,-0.3 4,-3.1 1,-0.2 -1,-0.2 0.917 114.0 50.9 -66.2 -45.3 18.0 43.0 10.8 114 116 A L H > S+ 0 0 4 128,-0.5 4,-3.0 -4,-0.3 5,-0.4 0.902 109.5 51.4 -54.7 -47.8 20.6 45.2 9.0 115 117 A Q H X S+ 0 0 29 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.957 112.3 45.1 -60.4 -47.9 18.6 44.9 5.8 116 118 A R H X S+ 0 0 58 -4,-2.5 4,-1.1 1,-0.2 5,-0.3 0.953 114.3 51.9 -54.6 -49.4 15.4 45.9 7.5 117 119 A W H >X S+ 0 0 0 -4,-3.1 4,-2.6 1,-0.2 3,-1.4 0.952 111.5 41.2 -56.2 -59.4 17.2 48.7 9.2 118 120 A V H 3X S+ 0 0 4 -4,-3.0 4,-0.6 1,-0.3 -1,-0.2 0.815 107.7 68.7 -61.6 -25.5 18.9 50.3 6.2 119 121 A G H 3< S+ 0 0 44 -4,-1.9 -1,-0.3 -5,-0.4 -2,-0.2 0.809 117.9 16.8 -58.9 -33.4 15.5 49.7 4.4 120 122 A F H X< S+ 0 0 3 -3,-1.4 3,-2.0 -4,-1.1 6,-0.2 0.668 104.1 88.3-108.5 -24.7 13.8 52.4 6.6 121 123 A W H 3< S+ 0 0 40 -4,-2.6 -3,-0.1 1,-0.3 -2,-0.1 0.690 81.6 55.5 -55.8 -34.5 16.6 54.4 8.1 122 124 A F T 3< S+ 0 0 68 -4,-0.6 2,-0.7 1,-0.1 -1,-0.3 0.584 91.0 84.6 -81.7 -6.9 17.1 57.1 5.4 123 125 A D X> - 0 0 63 -3,-2.0 4,-2.2 1,-0.1 3,-0.5 -0.848 69.1-154.8 -94.0 109.6 13.5 58.1 5.7 124 126 A E H 3> S+ 0 0 109 -2,-0.7 4,-1.9 1,-0.3 -1,-0.1 0.862 92.7 52.7 -51.0 -39.8 13.0 60.6 8.5 125 127 A E H 3> S+ 0 0 111 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.858 109.1 48.8 -72.7 -31.8 9.4 59.8 9.1 126 128 A K H <> S+ 0 0 98 -3,-0.5 4,-2.0 -6,-0.2 -1,-0.2 0.866 108.3 54.2 -72.3 -32.8 10.2 56.2 9.4 127 129 A R H X S+ 0 0 53 -4,-2.2 4,-2.4 -7,-0.2 -2,-0.2 0.871 107.4 53.5 -65.1 -32.6 13.0 57.0 11.9 128 130 A L H X S+ 0 0 3 -4,-1.9 4,-2.7 -5,-0.2 5,-0.2 0.932 105.7 50.0 -67.5 -45.2 10.3 58.8 13.8 129 131 A V H X S+ 0 0 85 -4,-1.9 4,-1.9 1,-0.2 -1,-0.2 0.876 112.5 49.7 -61.2 -37.7 8.0 55.8 13.9 130 132 A A H X S+ 0 0 4 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.882 109.4 50.4 -66.4 -41.1 11.0 53.9 15.2 131 133 A A H X S+ 0 0 0 -4,-2.4 4,-2.5 119,-0.3 -2,-0.2 0.922 110.2 49.6 -63.7 -44.5 11.8 56.5 17.9 132 134 A R H X S+ 0 0 41 -4,-2.7 4,-2.6 2,-0.2 5,-0.2 0.903 108.6 53.9 -58.5 -47.1 8.2 56.4 19.1 133 135 A H H X S+ 0 0 18 -4,-1.9 4,-2.2 -5,-0.2 -2,-0.2 0.955 109.1 47.3 -55.3 -48.8 8.3 52.7 19.3 134 136 A F H X S+ 0 0 2 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.921 110.6 53.7 -58.8 -42.8 11.5 52.8 21.4 135 137 A Q H X S+ 0 0 5 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.909 108.6 47.8 -63.8 -39.1 9.9 55.4 23.7 136 138 A R H X S+ 0 0 88 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.889 109.4 52.5 -66.6 -39.6 6.8 53.3 24.3 137 139 A A H X S+ 0 0 15 -4,-2.2 4,-1.7 -5,-0.2 -2,-0.2 0.921 109.3 52.0 -61.5 -38.2 8.9 50.3 25.1 138 140 A R H X S+ 0 0 3 -4,-2.3 4,-2.6 2,-0.2 3,-0.2 0.943 107.4 50.4 -60.7 -53.2 10.8 52.5 27.6 139 141 A L H X S+ 0 0 4 -4,-2.4 4,-2.7 1,-0.2 -1,-0.2 0.879 109.2 53.6 -51.5 -42.7 7.5 53.6 29.4 140 142 A E H X S+ 0 0 113 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.885 108.6 47.0 -64.5 -38.2 6.5 50.0 29.7 141 143 A R H X S+ 0 0 41 -4,-1.7 4,-2.5 -3,-0.2 5,-0.3 0.908 111.6 52.2 -65.2 -42.3 9.8 49.1 31.4 142 144 A I H X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.2 5,-0.4 0.965 112.5 45.6 -57.3 -51.2 9.4 52.1 33.7 143 145 A R H X>S+ 0 0 75 -4,-2.7 4,-2.0 1,-0.2 5,-0.7 0.935 114.8 45.9 -57.2 -53.1 5.9 50.9 34.7 144 146 A H H X5S+ 0 0 93 -4,-2.3 4,-1.6 -5,-0.2 5,-0.5 0.941 119.4 40.6 -58.2 -45.9 6.8 47.3 35.2 145 147 A S H X5S+ 0 0 9 -4,-2.5 4,-0.6 3,-0.2 -2,-0.2 0.896 121.2 38.0 -71.7 -45.7 9.8 48.0 37.2 146 148 A W H <5S+ 0 0 13 -4,-2.8 -1,-0.2 -5,-0.3 13,-0.2 0.740 130.8 28.1 -81.7 -23.0 8.6 51.0 39.4 147 149 A L H <5S+ 0 0 56 -4,-2.0 -3,-0.2 -5,-0.4 -2,-0.2 0.712 133.1 25.3-110.1 -29.5 5.1 49.6 40.0 148 150 A E H < S+ 0 0 144 -2,-1.3 4,-3.2 1,-0.2 5,-0.2 0.822 79.0 64.5 -59.2 -31.4 8.5 43.6 44.2 151 153 A V H > S+ 0 0 68 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.923 104.3 45.2 -62.9 -39.2 12.3 43.2 44.5 152 154 A L H 4>S+ 0 0 7 -3,-0.3 5,-1.9 2,-0.2 4,-0.3 0.906 112.4 52.0 -70.1 -40.6 12.9 46.9 44.1 153 155 A R H ><5S+ 0 0 169 -4,-1.6 3,-1.6 1,-0.2 -2,-0.2 0.946 109.4 49.4 -58.7 -50.1 10.1 47.6 46.6 154 156 A D H 3<5S+ 0 0 106 -4,-3.2 -1,-0.2 1,-0.3 -2,-0.2 0.739 102.5 62.3 -67.8 -18.7 11.6 45.3 49.1 155 157 A A T 3<5S- 0 0 45 -4,-1.1 -1,-0.3 -5,-0.2 -2,-0.2 0.523 128.4 -92.8 -82.6 -4.9 15.0 46.9 48.7 156 158 A G T < 5S+ 0 0 26 -3,-1.6 2,-1.8 -4,-0.3 -3,-0.2 0.616 76.9 143.7 107.1 18.8 13.5 50.2 50.0 157 159 A F < + 0 0 7 -5,-1.9 2,-2.0 -4,-0.2 -1,-0.2 -0.598 24.0 178.1 -84.5 75.9 12.5 52.0 46.8 158 160 A A + 0 0 72 -2,-1.8 -1,-0.1 44,-1.1 2,-0.1 -0.441 14.1 174.2 -80.8 63.9 9.4 53.4 48.5 159 161 A V - 0 0 25 -2,-2.0 2,-1.2 -13,-0.2 3,-0.1 -0.344 44.2-105.0 -78.2 154.2 8.2 55.4 45.5 160 162 A D > - 0 0 93 38,-0.2 4,-2.5 1,-0.2 5,-0.2 -0.674 37.5-164.6 -77.6 103.0 5.0 57.2 45.3 161 163 A A H > S+ 0 0 51 -2,-1.2 4,-2.8 1,-0.2 -1,-0.2 0.856 83.2 45.2 -62.9 -42.2 3.2 54.7 43.1 162 164 A T H > S+ 0 0 103 2,-0.2 4,-3.2 1,-0.2 -1,-0.2 0.929 112.0 52.0 -69.8 -45.8 0.3 57.0 42.0 163 165 A A H > S+ 0 0 19 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.908 112.4 47.4 -52.6 -45.1 2.7 59.9 41.3 164 166 A L H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 5,-0.2 0.972 112.2 48.3 -62.8 -53.9 4.8 57.6 39.1 165 167 A A H X S+ 0 0 20 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.897 111.2 51.7 -54.1 -40.0 1.7 56.2 37.3 166 168 A V H X S+ 0 0 63 -4,-3.2 4,-2.5 1,-0.2 -1,-0.2 0.928 109.7 48.6 -64.8 -44.1 0.4 59.7 36.7 167 169 A A H X S+ 0 0 4 -4,-2.2 4,-2.0 -5,-0.2 -2,-0.2 0.885 111.0 49.9 -63.0 -37.6 3.8 60.8 35.2 168 170 A V H X S+ 0 0 4 -4,-2.4 4,-3.0 2,-0.2 -1,-0.2 0.914 110.9 49.8 -72.7 -35.0 4.0 57.8 32.9 169 171 A E H X S+ 0 0 106 -4,-2.2 4,-2.6 -5,-0.2 -2,-0.2 0.941 111.0 48.9 -62.7 -45.1 0.4 58.5 31.6 170 172 A D H X S+ 0 0 41 -4,-2.5 4,-2.9 1,-0.2 -1,-0.2 0.926 112.8 49.9 -59.2 -39.5 1.2 62.1 31.0 171 173 A S H X S+ 0 0 2 -4,-2.0 4,-3.2 2,-0.2 -2,-0.2 0.935 107.9 50.0 -66.5 -48.4 4.3 61.0 29.2 172 174 A A H X S+ 0 0 39 -4,-3.0 4,-2.4 2,-0.2 5,-0.2 0.959 112.5 49.7 -54.9 -52.7 2.5 58.4 27.0 173 175 A R H X S+ 0 0 136 -4,-2.6 4,-1.1 1,-0.2 3,-0.2 0.951 114.3 43.3 -46.9 -60.8 -0.1 61.1 26.0 174 176 A A H < S+ 0 0 24 -4,-2.9 4,-0.4 1,-0.2 -1,-0.2 0.840 111.1 57.1 -58.6 -38.6 2.7 63.7 25.2 175 177 A L H >< S+ 0 0 4 -4,-3.2 3,-1.3 1,-0.2 -1,-0.2 0.923 104.2 50.9 -50.6 -54.9 4.7 60.9 23.3 176 178 A E H 3< S+ 0 0 104 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.757 112.6 47.0 -61.9 -27.4 1.8 60.1 20.9 177 179 A Q T 3< S+ 0 0 133 -4,-1.1 -1,-0.3 -5,-0.2 -2,-0.2 0.410 77.2 125.9 -96.0 -2.8 1.3 63.7 20.0 178 180 A A < - 0 0 3 -3,-1.3 -46,-0.1 -4,-0.4 -3,-0.1 -0.440 40.1-169.4 -57.8 120.3 5.0 64.5 19.4 179 181 A P + 0 0 73 0, 0.0 2,-0.2 0, 0.0 -1,-0.2 0.844 65.9 22.4 -79.1 -34.4 5.1 66.0 15.9 180 182 A N S > S- 0 0 78 1,-0.0 4,-1.6 -52,-0.0 5,-0.1 -0.707 81.4-106.8-121.1 171.9 8.9 65.9 15.5 181 183 A H H > S+ 0 0 27 -2,-0.2 4,-2.4 2,-0.2 5,-0.2 0.823 121.6 63.2 -65.0 -33.5 12.0 64.2 16.9 182 184 A E H > S+ 0 0 113 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.950 102.8 46.4 -57.0 -50.3 12.5 67.6 18.7 183 185 A H H > S+ 0 0 98 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.892 110.6 52.1 -59.9 -42.3 9.3 67.1 20.5 184 186 A L H X S+ 0 0 2 -4,-1.6 4,-2.8 1,-0.2 -1,-0.2 0.927 109.3 50.0 -59.2 -46.7 10.1 63.5 21.5 185 187 A L H X S+ 0 0 36 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.872 110.5 50.7 -59.8 -39.6 13.5 64.6 22.9 186 188 A T H X S+ 0 0 99 -4,-1.9 4,-1.9 -5,-0.2 -1,-0.2 0.933 112.3 45.4 -65.3 -46.8 11.8 67.3 24.9 187 189 A E H X S+ 0 0 17 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.882 109.6 56.7 -64.4 -38.3 9.3 65.0 26.4 188 190 A E H X S+ 0 0 22 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.959 110.1 43.0 -56.6 -53.8 12.0 62.4 27.2 189 191 A A H X S+ 0 0 58 -4,-1.9 4,-1.9 1,-0.2 -1,-0.2 0.839 110.9 56.4 -63.0 -34.7 14.0 64.7 29.3 190 192 A R H X S+ 0 0 126 -4,-1.9 4,-1.4 -5,-0.2 -1,-0.2 0.933 109.5 45.8 -64.6 -39.1 10.9 66.1 31.0 191 193 A L H X S+ 0 0 4 -4,-2.3 4,-2.6 1,-0.2 3,-0.2 0.927 110.3 53.1 -67.5 -42.8 10.0 62.6 32.1 192 194 A S H X S+ 0 0 19 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.883 106.6 53.4 -58.7 -41.7 13.5 61.7 33.3 193 195 A K H X S+ 0 0 156 -4,-1.9 4,-1.1 2,-0.2 -1,-0.2 0.860 109.2 47.5 -65.8 -35.9 13.5 64.9 35.4 194 196 A R H X S+ 0 0 89 -4,-1.4 4,-2.4 -3,-0.2 -2,-0.2 0.853 112.0 53.3 -64.6 -41.0 10.2 63.8 37.1 195 197 A L H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 5,-0.3 0.911 103.8 52.4 -66.4 -44.0 11.7 60.4 37.6 196 198 A F H X S+ 0 0 32 -4,-2.6 4,-3.0 1,-0.2 -1,-0.2 0.913 112.5 48.4 -52.0 -41.2 14.9 61.7 39.3 197 199 A K H X S+ 0 0 98 -4,-1.1 4,-2.3 2,-0.2 -2,-0.2 0.925 112.0 47.1 -69.9 -44.1 12.6 63.6 41.8 198 200 A L H X S+ 0 0 3 -4,-2.4 4,-2.4 2,-0.2 -38,-0.2 0.913 114.7 46.7 -66.4 -38.7 10.4 60.6 42.5 199 201 A A H X S+ 0 0 0 -4,-2.5 4,-1.2 2,-0.2 -2,-0.2 0.918 110.6 53.1 -68.6 -43.6 13.4 58.3 43.0 200 202 A A H <>S+ 0 0 3 -4,-3.0 5,-2.5 -5,-0.3 3,-0.5 0.932 112.3 44.4 -54.9 -45.4 15.1 60.9 45.2 201 203 A Q H ><5S+ 0 0 112 -4,-2.3 3,-1.0 1,-0.2 -2,-0.2 0.896 108.5 56.9 -70.3 -37.2 11.9 61.2 47.4 202 204 A A H 3<5S+ 0 0 7 -4,-2.4 -44,-1.1 1,-0.2 -1,-0.2 0.751 117.6 35.2 -62.4 -25.0 11.5 57.3 47.5 203 205 A T T 3<5S- 0 0 3 -4,-1.2 -1,-0.2 -3,-0.5 -2,-0.2 0.206 108.4-117.2-120.5 13.1 15.0 57.0 49.0 204 206 A R T < 5 + 0 0 187 -3,-1.0 -3,-0.2 -4,-0.3 -4,-0.1 0.826 62.4 147.0 59.7 36.9 15.2 60.2 51.2 205 207 A Y < - 0 0 56 -5,-2.5 -4,-0.1 1,-0.2 -1,-0.1 0.668 49.6-135.9 -71.8 -19.8 18.0 61.6 49.1 206 208 A G - 0 0 48 -6,-0.4 -1,-0.2 2,-0.1 -3,-0.1 -0.335 59.9 -8.8 79.3-172.5 16.9 65.1 49.7 207 209 A E S S- 0 0 173 -2,-0.1 2,-0.4 -3,-0.1 -10,-0.0 -0.328 74.5-159.5 -60.3 128.2 16.7 67.7 46.9 208 210 A F - 0 0 23 -2,-0.1 2,-0.4 12,-0.0 -2,-0.1 -0.903 14.1-171.8-117.4 141.4 18.4 66.3 43.8 209 211 A V - 0 0 107 -2,-0.4 2,-0.1 -13,-0.0 12,-0.1 -0.958 25.0-128.6-133.3 114.1 19.8 68.1 40.8 210 212 A R - 0 0 75 -2,-0.4 2,-0.5 -17,-0.1 -17,-0.0 -0.367 23.2-155.3 -62.4 126.9 21.0 66.2 37.7 211 213 A A - 0 0 21 -2,-0.1 3,-0.5 5,-0.0 5,-0.3 -0.924 11.8-133.2-104.5 136.1 24.5 67.3 36.8 212 214 A K S > S+ 0 0 168 -2,-0.5 3,-2.2 1,-0.2 4,-0.1 -0.315 73.6 20.5 -87.4 164.1 25.7 66.8 33.1 213 215 A R T 3 S- 0 0 136 1,-0.3 -1,-0.2 2,-0.1 0, 0.0 0.701 124.6 -67.0 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26.0 56.3 40.2 224 226 A L H X S+ 0 0 4 -4,-2.6 4,-1.9 2,-0.2 -2,-0.2 0.962 112.7 43.6 -59.5 -55.4 23.7 57.6 37.4 225 227 A D H X S+ 0 0 16 -4,-2.9 4,-0.8 1,-0.2 -2,-0.2 0.911 117.6 46.5 -52.5 -48.6 26.9 58.3 35.3 226 228 A H H >X S+ 0 0 2 -4,-2.7 4,-0.8 -5,-0.2 3,-0.7 0.904 110.5 51.3 -61.7 -45.4 28.4 55.0 36.2 227 229 A G H >X S+ 0 0 0 -4,-3.1 4,-1.7 1,-0.2 3,-0.5 0.826 100.0 64.9 -61.3 -34.9 25.2 53.0 35.6 228 230 A N H 3X S+ 0 0 22 -4,-1.9 4,-2.8 1,-0.2 -1,-0.2 0.861 95.1 58.9 -59.1 -32.3 24.8 54.5 32.1 229 231 A Y H S+ 0 0 0 -4,-2.6 5,-2.4 2,-0.2 4,-0.4 0.941 115.6 49.6 -68.7 -47.9 22.9 46.1 18.3 240 242 A W H ><5S+ 0 0 13 -4,-1.9 3,-1.5 -5,-0.3 -2,-0.2 0.913 106.8 55.3 -54.2 -46.8 26.2 44.4 17.4 241 243 A V H 3<5S+ 0 0 3 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.842 111.7 44.9 -61.1 -28.4 24.7 40.9 18.0 242 244 A L T 3<5S- 0 0 2 -4,-1.1 -128,-0.5 -3,-0.4 -129,-0.3 0.399 116.5-113.9 -90.6 -3.5 21.9 41.7 15.4 243 245 A G T < 5 + 0 0 16 -3,-1.5 -3,-0.2 -4,-0.4 621,-0.2 0.697 67.1 143.8 74.8 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