==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 26-AUG-06 2I5Z . COMPND 2 MOLECULE: OUTER SURFACE PROTEIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: BORRELIA BURGDORFERI; . AUTHOR K.MAKABE,V.TERECHKO,S.KOIDE . 246 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13939.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 174 70.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 124 50.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 9 3.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 2.0 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 . 21 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 20 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 9 3.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 0 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 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 2 1 1 2 3 7 3 1 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 . 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 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 28 O N 0 0 175 0, 0.0 16,-3.0 0, 0.0 17,-0.4 0.000 360.0 360.0 360.0 79.7 16.4 12.7 -32.3 2 29 O S E -A 16 0A 66 14,-0.3 2,-0.4 15,-0.1 14,-0.2 -0.785 360.0-141.0-123.4 165.8 14.5 11.6 -29.2 3 30 O V E -A 15 0A 55 12,-2.8 12,-2.7 -2,-0.3 2,-0.4 -0.953 22.2-133.5-122.3 134.4 11.1 12.0 -27.5 4 31 O S E -A 14 0A 73 -2,-0.4 2,-0.4 10,-0.2 10,-0.2 -0.828 19.8-165.4 -96.4 133.9 10.8 12.2 -23.7 5 32 O V E -A 13 0A 23 8,-2.8 8,-1.9 -2,-0.4 2,-0.3 -0.972 17.1-129.4-123.0 127.5 8.2 10.1 -21.9 6 33 O D E -A 12 0A 106 -2,-0.4 6,-0.2 6,-0.2 3,-0.1 -0.580 29.1-169.7 -74.6 136.1 7.0 10.6 -18.4 7 34 O L E >> -A 11 0A 10 4,-3.0 4,-1.0 -2,-0.3 3,-0.8 -0.807 35.2 -69.9-121.2 160.6 7.0 7.5 -16.2 8 35 O P G >4 S+ 0 0 6 0, 0.0 3,-0.7 0, 0.0 82,-0.2 -0.097 118.7 28.9 -43.4 142.2 5.7 6.6 -12.8 9 36 O G G 34 S- 0 0 24 81,-0.3 3,-0.1 80,-0.3 81,-0.1 0.732 130.9 -73.6 72.1 24.3 7.5 8.4 -9.9 10 37 O S G <4 S+ 0 0 112 -3,-0.8 -1,-0.2 1,-0.2 2,-0.2 0.801 95.1 139.9 59.3 32.7 8.5 11.4 -12.1 11 38 O M E << -A 7 0A 83 -4,-1.0 -4,-3.0 -3,-0.7 2,-0.3 -0.507 38.9-141.0 -95.3 172.4 11.1 9.4 -14.0 12 39 O K E -A 6 0A 101 18,-0.3 18,-0.4 -6,-0.2 2,-0.4 -0.957 12.8-163.0-134.1 150.6 11.7 9.6 -17.7 13 40 O V E -A 5 0A 0 -8,-1.9 -8,-2.8 -2,-0.3 2,-0.5 -0.991 17.0-142.1-126.9 142.8 12.5 7.4 -20.7 14 41 O L E -AB 4 28A 72 14,-3.1 14,-2.2 -2,-0.4 2,-0.4 -0.901 19.8-171.3-100.1 129.9 13.9 8.7 -24.0 15 42 O V E -AB 3 27A 2 -12,-2.7 -12,-2.8 -2,-0.5 12,-0.2 -0.965 31.5-100.7-123.1 140.0 12.6 7.0 -27.1 16 43 O S E -A 2 0A 21 10,-2.2 -14,-0.3 -2,-0.4 3,-0.0 -0.241 25.6-129.3 -57.1 142.9 13.8 7.5 -30.6 17 44 O K S S+ 0 0 103 -16,-3.0 2,-0.3 8,-0.0 -1,-0.1 0.870 91.2 22.6 -60.5 -39.0 11.7 9.8 -32.6 18 45 O S S S- 0 0 84 -17,-0.4 8,-0.4 6,-0.0 2,-0.1 -0.844 85.0-108.9-125.7 164.0 11.6 7.2 -35.4 19 46 O S - 0 0 56 -2,-0.3 6,-0.2 1,-0.1 2,-0.1 -0.421 29.9-116.3 -86.7 164.9 12.1 3.4 -35.7 20 47 O N > - 0 0 70 4,-2.5 3,-2.1 -2,-0.1 -1,-0.1 -0.152 47.1 -79.0 -88.5-174.2 15.0 1.6 -37.3 21 48 O A T 3 S+ 0 0 109 1,-0.3 -2,-0.0 2,-0.1 -1,-0.0 0.747 133.3 53.5 -62.6 -23.0 14.8 -0.7 -40.3 22 49 O D T 3 S- 0 0 139 2,-0.1 -1,-0.3 0, 0.0 3,-0.1 0.341 119.9-110.3 -90.5 4.6 13.4 -3.5 -38.1 23 50 O G S < S+ 0 0 37 -3,-2.1 2,-0.2 1,-0.3 -2,-0.1 0.457 74.5 136.6 78.9 6.7 10.6 -1.2 -36.9 24 51 O K - 0 0 79 -5,-0.1 -4,-2.5 15,-0.0 2,-0.4 -0.547 46.7-139.1 -90.8 148.5 12.1 -1.0 -33.4 25 52 O Y E - C 0 40A 43 15,-3.1 15,-2.2 17,-0.3 2,-0.3 -0.824 16.9-125.4-101.7 142.0 12.5 2.0 -31.2 26 53 O D E - C 0 39A 86 -8,-0.4 -10,-2.2 -2,-0.4 2,-0.4 -0.674 24.5-159.8 -84.4 142.9 15.6 2.8 -29.1 27 54 O L E +BC 15 38A 2 11,-2.7 11,-2.1 -2,-0.3 2,-0.3 -0.984 12.2 177.0-126.2 138.2 15.2 3.5 -25.4 28 55 O I E +BC 14 37A 50 -14,-2.2 -14,-3.1 -2,-0.4 2,-0.3 -0.999 5.7 164.9-138.0 137.3 17.5 5.2 -22.9 29 56 O A E - C 0 36A 5 7,-2.1 7,-3.4 -2,-0.3 2,-0.5 -0.979 24.0-143.6-144.3 157.6 16.9 6.0 -19.2 30 57 O T E - C 0 35A 70 -18,-0.4 2,-0.5 -2,-0.3 -18,-0.3 -0.991 11.8-171.9-125.2 123.7 19.1 7.1 -16.4 31 58 O V E > S- C 0 34A 32 3,-2.5 3,-2.4 -2,-0.5 -2,-0.0 -0.974 77.2 -27.0-118.4 114.3 18.5 5.7 -12.9 32 59 O D T 3 S- 0 0 163 -2,-0.5 -1,-0.2 1,-0.3 3,-0.1 0.912 128.1 -46.2 40.0 58.3 20.6 7.4 -10.3 33 60 O A T 3 S+ 0 0 98 1,-0.2 2,-0.6 -3,-0.1 -1,-0.3 0.250 112.9 119.1 73.9 -8.0 23.4 8.2 -12.8 34 61 O L E < -C 31 0A 40 -3,-2.4 -3,-2.5 17,-0.0 2,-0.4 -0.781 59.2-138.5 -90.6 121.1 23.4 4.7 -14.3 35 62 O E E -C 30 0A 126 -2,-0.6 2,-0.3 -5,-0.2 17,-0.3 -0.673 19.5-169.1 -79.2 127.9 22.5 4.7 -18.0 36 63 O L E -C 29 0A 0 -7,-3.4 -7,-2.1 -2,-0.4 2,-0.3 -0.890 4.3-171.7-112.7 148.8 20.1 1.9 -19.1 37 64 O S E +CD 28 50A 66 13,-2.3 13,-2.5 -2,-0.3 2,-0.3 -0.977 14.5 141.0-141.9 151.6 19.4 1.1 -22.8 38 65 O G E -C 27 0A 19 -11,-2.1 -11,-2.7 -2,-0.3 2,-0.3 -0.953 35.0-116.1-165.7-175.1 17.0 -1.2 -24.7 39 66 O T E -C 26 0A 77 9,-0.4 9,-0.6 -2,-0.3 2,-0.3 -0.951 23.7-169.0-135.9 157.4 14.8 -1.5 -27.8 40 67 O S E -C 25 0A 10 -15,-2.2 -15,-3.1 -2,-0.3 7,-0.1 -0.996 32.1-138.8-146.8 150.0 11.1 -1.9 -28.2 41 68 O D S S+ 0 0 127 -2,-0.3 2,-0.3 -17,-0.2 6,-0.1 0.314 90.3 75.5 -90.2 6.5 8.5 -2.8 -30.8 42 69 O K - 0 0 77 4,-0.3 -17,-0.3 -17,-0.1 3,-0.3 -0.841 70.0-149.0-110.8 155.7 6.3 -0.0 -29.3 43 70 O N S S+ 0 0 99 -2,-0.3 -28,-0.1 1,-0.1 -17,-0.0 0.299 79.7 80.9-101.2 6.5 6.8 3.7 -29.8 44 71 O N S S- 0 0 40 21,-0.1 -1,-0.1 2,-0.1 3,-0.1 0.427 109.9 -93.5-101.0 -2.6 5.4 4.9 -26.4 45 72 O G S S+ 0 0 0 1,-0.4 2,-0.1 -3,-0.3 18,-0.1 0.252 83.1 128.9 106.1 -10.9 8.3 4.3 -24.0 46 73 O S + 0 0 1 19,-0.2 -1,-0.4 16,-0.1 -4,-0.3 -0.412 36.1 69.1 -74.3 154.9 7.3 0.9 -22.9 47 74 O G E S- E 0 63A 13 16,-2.0 16,-3.1 -2,-0.1 2,-0.4 -0.898 79.5 -50.0 135.2-164.8 9.7 -2.0 -22.9 48 75 O V E - E 0 62A 54 -9,-0.6 -9,-0.4 -2,-0.3 2,-0.4 -0.920 38.6-176.1-117.2 133.4 12.9 -3.3 -21.2 49 76 O L E - E 0 61A 0 12,-2.6 12,-2.7 -2,-0.4 2,-0.3 -0.974 8.6-170.0-126.0 146.5 16.1 -1.4 -20.6 50 77 O E E +DE 37 60A 112 -13,-2.5 -13,-2.3 -2,-0.4 2,-0.3 -0.927 11.8 160.0-136.4 156.3 19.3 -2.9 -19.1 51 78 O G E - E 0 59A 14 8,-2.1 8,-2.8 -2,-0.3 2,-0.4 -0.957 29.3-123.1-162.4 175.3 22.6 -1.8 -17.7 52 79 O V E - E 0 58A 88 -17,-0.3 6,-0.2 -2,-0.3 -17,-0.1 -0.997 23.2-132.3-133.3 127.7 25.5 -2.9 -15.5 53 80 O K > - 0 0 89 4,-2.7 3,-2.2 -2,-0.4 6,-0.0 -0.275 31.0-103.7 -73.2 165.4 26.8 -1.1 -12.4 54 81 O A T 3 S+ 0 0 120 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.810 124.6 54.7 -57.2 -31.1 30.4 -0.5 -11.7 55 82 O D T 3 S- 0 0 113 2,-0.1 -1,-0.3 1,-0.0 22,-0.2 0.307 123.9-105.1 -86.7 9.4 30.3 -3.3 -9.1 56 83 O A S < S+ 0 0 43 -3,-2.2 -2,-0.1 1,-0.3 2,-0.0 0.356 70.2 148.4 83.2 -2.2 29.0 -5.7 -11.8 57 84 O S - 0 0 11 -5,-0.1 -4,-2.7 1,-0.1 2,-0.4 -0.375 45.8-127.6 -60.2 142.0 25.4 -5.8 -10.6 58 85 O K E -EF 52 75A 90 17,-1.6 17,-2.8 18,-0.5 2,-0.4 -0.806 23.7-164.4 -94.4 135.0 22.8 -6.2 -13.4 59 86 O V E -EF 51 74A 7 -8,-2.8 -8,-2.1 -2,-0.4 2,-0.4 -0.960 7.2-176.7-123.3 133.1 20.0 -3.7 -13.6 60 87 O K E -EF 50 73A 68 13,-2.5 13,-3.0 -2,-0.4 2,-0.5 -0.995 8.9-165.6-133.5 126.9 16.8 -4.0 -15.5 61 88 O L E -EF 49 72A 10 -12,-2.7 -12,-2.6 -2,-0.4 2,-0.5 -0.964 8.1-169.8-107.0 120.3 14.0 -1.5 -15.9 62 89 O T E -EF 48 71A 49 9,-2.8 9,-2.3 -2,-0.5 2,-0.5 -0.968 3.2-163.8-114.3 122.6 10.7 -2.9 -17.3 63 90 O I E -EF 47 70A 2 -16,-3.1 -16,-2.0 -2,-0.5 7,-0.2 -0.917 24.9-119.1-107.9 123.9 8.1 -0.4 -18.3 64 91 O S > - 0 0 31 5,-2.8 3,-2.1 -2,-0.5 5,-0.1 -0.149 26.0-107.1 -66.1 158.6 4.6 -1.8 -18.7 65 92 O D T 3 S+ 0 0 112 1,-0.3 -19,-0.2 2,-0.1 -1,-0.1 0.774 120.2 41.1 -59.1 -32.7 2.9 -1.5 -22.1 66 93 O D T 3 S- 0 0 127 3,-0.0 -1,-0.3 -20,-0.0 -2,-0.1 0.289 111.2-117.7 -96.6 7.1 0.4 1.2 -20.9 67 94 O L S < S+ 0 0 38 -3,-2.1 -2,-0.1 2,-0.2 3,-0.1 0.596 81.6 120.9 69.6 14.3 3.1 3.1 -18.9 68 95 O G S S+ 0 0 16 1,-0.1 22,-1.5 -61,-0.1 2,-0.3 0.632 71.5 28.2 -81.7 -15.3 1.2 2.5 -15.7 69 96 O Q E - G 0 89A 83 20,-0.2 -5,-2.8 21,-0.1 2,-0.4 -0.998 57.0-162.7-149.4 142.6 4.0 0.6 -13.9 70 97 O T E -FG 63 88A 13 18,-2.1 18,-2.4 -2,-0.3 2,-0.4 -0.976 5.9-161.1-122.3 148.5 7.7 0.4 -13.8 71 98 O T E -FG 62 87A 19 -9,-2.3 -9,-2.8 -2,-0.4 2,-0.6 -0.991 4.1-168.4-127.1 122.0 9.8 -2.5 -12.3 72 99 O L E -FG 61 86A 42 14,-2.7 14,-2.3 -2,-0.4 2,-0.4 -0.955 10.4-173.9-115.9 113.4 13.4 -1.8 -11.4 73 100 O E E -FG 60 85A 40 -13,-3.0 -13,-2.5 -2,-0.6 2,-0.4 -0.900 10.3-167.5-108.8 138.4 15.4 -4.9 -10.6 74 101 O V E +FG 59 84A 10 10,-2.8 9,-3.2 -2,-0.4 10,-1.7 -0.997 14.8 175.5-123.1 128.7 18.9 -5.1 -9.4 75 102 O F E -FG 58 82A 34 -17,-2.8 -17,-1.6 -2,-0.4 7,-0.2 -0.845 34.8 -99.4-121.1 161.7 20.7 -8.5 -9.4 76 103 O K > - 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