==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER COMPLEX (ISOMERASE/PEPTIDE) 04-OCT-97 1AWQ . COMPND 2 MOLECULE: CYCLOPHILIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR F.F.VAJDOS . 170 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7361.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 115 67.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 1.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 47 27.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.6 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 . 20 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 20 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.6 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 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 2 0 3 2 0 0 1 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 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 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 1002 A V 0 0 189 0, 0.0 3,-0.1 0, 0.0 24,-0.0 0.000 360.0 360.0 360.0 -25.0 38.0 34.1 14.1 2 1003 A N - 0 0 32 1,-0.1 22,-0.1 22,-0.1 0, 0.0 -0.408 360.0-113.4 -59.9 116.1 40.4 33.8 11.1 3 1004 A P - 0 0 14 0, 0.0 20,-2.9 0, 0.0 2,-0.4 -0.043 24.6-155.0 -53.6 146.1 42.1 30.4 11.3 4 1005 A T E +A 22 0A 7 18,-0.2 159,-1.6 -3,-0.1 160,-1.3 -0.997 20.9 166.8-125.3 126.4 45.8 30.1 12.0 5 1006 A V E -AB 21 162A 0 16,-1.9 16,-2.6 -2,-0.4 2,-0.3 -0.814 14.7-151.2-130.2 173.9 47.6 27.0 10.8 6 1007 A F E -AB 20 161A 16 155,-1.8 155,-1.2 14,-0.3 2,-0.4 -0.973 12.5-144.9-149.9 166.2 51.2 26.1 10.5 7 1008 A F E -AB 19 160A 0 12,-3.5 12,-3.2 -2,-0.3 2,-0.8 -0.997 11.7-149.7-132.0 130.9 53.9 24.1 8.7 8 1009 A D E -AB 18 159A 35 151,-2.8 150,-1.2 -2,-0.4 151,-1.0 -0.925 27.5-154.5-101.4 107.2 57.0 22.6 10.4 9 1010 A I E -AB 17 157A 3 8,-3.3 7,-3.5 -2,-0.8 8,-2.0 -0.646 14.0-173.2 -89.2 145.7 59.6 22.7 7.5 10 1011 A A E -AB 15 156A 2 146,-1.6 146,-1.9 5,-0.3 2,-0.7 -0.986 20.3-142.2-136.8 143.9 62.6 20.4 7.2 11 1012 A V E > S-AB 14 155A 10 3,-2.4 3,-0.8 -2,-0.3 144,-0.2 -0.896 89.2 -21.1-109.1 99.8 65.5 20.3 4.8 12 1013 A D T 3 S- 0 0 93 142,-2.4 2,-0.7 -2,-0.7 -1,-0.2 0.968 127.6 -49.1 65.9 55.0 66.3 16.6 4.0 13 1014 A G T 3 S+ 0 0 65 141,-0.5 -1,-0.2 -3,-0.2 142,-0.0 -0.030 115.7 113.1 79.1 -34.7 64.6 15.2 7.2 14 1015 A E E < S-A 11 0A 128 -3,-0.8 -3,-2.4 -2,-0.7 -1,-0.2 -0.634 78.3-111.4 -76.1 112.4 66.4 17.7 9.4 15 1016 A P E +A 10 0A 107 0, 0.0 -5,-0.3 0, 0.0 -1,-0.1 -0.095 36.0 179.4 -47.2 124.9 63.9 20.1 11.0 16 1017 A L E - 0 0 45 -7,-3.5 2,-0.3 1,-0.3 -6,-0.2 0.858 47.4 -74.2 -95.6 -51.3 64.3 23.7 9.6 17 1018 A G E -A 9 0A 21 -8,-2.0 -8,-3.3 2,-0.0 2,-0.4 -0.967 44.5 -74.6 169.7 179.1 61.6 25.7 11.4 18 1019 A R E -A 8 0A 105 -2,-0.3 2,-0.4 -10,-0.3 -10,-0.2 -0.822 28.3-170.1-106.5 142.6 57.9 26.6 11.7 19 1020 A V E -A 7 0A 1 -12,-3.2 -12,-3.5 -2,-0.4 2,-0.3 -1.000 9.2-168.5-129.4 124.3 55.8 28.7 9.4 20 1021 A S E -AC 6 133A 15 113,-2.7 112,-3.1 -2,-0.4 113,-1.1 -0.891 2.2-161.5-115.5 151.5 52.3 29.8 10.5 21 1022 A F E -AC 5 131A 0 -16,-2.6 -16,-1.9 -2,-0.3 2,-0.5 -0.949 17.6-136.2-133.0 150.7 49.6 31.4 8.3 22 1023 A E E -AC 4 130A 67 108,-2.8 108,-1.7 -2,-0.3 2,-0.6 -0.899 24.3-149.5-104.1 128.8 46.4 33.4 8.9 23 1024 A L E - C 0 129A 0 -20,-2.9 2,-2.3 -2,-0.5 106,-0.3 -0.928 10.0-138.1-106.0 121.3 43.6 32.1 6.6 24 1025 A F >> + 0 0 18 104,-2.1 4,-3.0 -2,-0.6 3,-1.3 -0.376 39.7 156.8 -76.6 66.6 41.1 34.7 5.5 25 1026 A A T 34 + 0 0 31 -2,-2.3 -1,-0.2 1,-0.3 8,-0.1 0.707 69.7 65.5 -63.4 -20.6 38.0 32.5 5.9 26 1027 A D T 34 S+ 0 0 106 -3,-0.2 -1,-0.3 2,-0.2 -2,-0.1 0.785 118.4 21.2 -72.9 -29.1 36.0 35.7 6.2 27 1028 A K T <4 S+ 0 0 87 -3,-1.3 -2,-0.2 1,-0.1 -1,-0.1 0.814 140.2 26.9-102.4 -53.2 36.7 36.7 2.6 28 1029 A V S X S+ 0 0 0 -4,-3.0 4,-2.5 1,-0.2 -2,-0.2 -0.691 71.5 161.0-117.5 79.8 37.7 33.4 1.1 29 1030 A P H > S+ 0 0 54 0, 0.0 4,-3.4 0, 0.0 5,-0.2 0.893 73.7 41.7 -61.1 -59.0 35.8 30.6 3.1 30 1031 A K H > S+ 0 0 57 2,-0.2 4,-0.8 1,-0.2 5,-0.1 0.899 121.6 44.4 -62.1 -40.4 35.8 27.6 0.9 31 1032 A T H > S+ 0 0 0 2,-0.2 4,-1.9 3,-0.2 -1,-0.2 0.895 117.9 43.7 -71.0 -43.9 39.4 28.3 -0.1 32 1033 A A H X S+ 0 0 1 -4,-2.5 4,-2.7 1,-0.2 5,-0.2 0.968 114.5 48.4 -67.5 -51.3 40.5 29.0 3.4 33 1034 A E H X S+ 0 0 86 -4,-3.4 4,-1.8 1,-0.2 -1,-0.2 0.722 109.2 56.8 -62.5 -20.9 38.6 26.0 4.9 34 1035 A N H X S+ 0 0 0 -4,-0.8 4,-1.3 -5,-0.2 -1,-0.2 0.957 111.0 40.1 -73.1 -51.0 40.1 23.9 2.2 35 1036 A F H X S+ 0 0 0 -4,-1.9 4,-1.5 2,-0.2 -2,-0.2 0.874 116.0 52.6 -62.4 -42.1 43.7 24.8 3.2 36 1037 A R H X S+ 0 0 44 -4,-2.7 4,-1.7 1,-0.2 3,-0.2 0.918 110.0 46.8 -58.8 -50.7 42.8 24.6 6.9 37 1038 A A H X>S+ 0 0 1 -4,-1.8 4,-1.5 1,-0.2 5,-1.3 0.733 114.7 47.7 -68.1 -23.2 41.3 21.1 6.6 38 1039 A L H <5S+ 0 0 2 -4,-1.3 9,-2.4 3,-0.2 10,-0.4 0.689 106.8 56.2 -89.9 -24.0 44.4 19.9 4.6 39 1040 A S H <5S+ 0 0 0 -4,-1.5 -2,-0.2 -3,-0.2 -3,-0.1 0.875 116.8 35.6 -74.9 -36.7 46.9 21.4 7.0 40 1041 A T H <5S- 0 0 33 -4,-1.7 -2,-0.2 121,-0.1 120,-0.2 0.973 107.7-122.5 -79.4 -56.8 45.5 19.5 9.9 41 1042 A G T ><5 + 0 0 27 -4,-1.5 3,-1.9 -5,-0.2 2,-0.3 0.567 45.6 165.5 116.6 27.0 44.5 16.3 8.0 42 1043 A E T 3 S+ 0 0 0 -9,-2.4 3,-0.6 -12,-0.2 110,-0.3 0.536 89.6 115.9 -70.3 -10.5 49.8 18.4 3.5 48 1049 A K T 3 S+ 0 0 102 -10,-0.4 110,-0.2 -3,-0.3 3,-0.1 -0.437 89.6 4.4 -67.4 130.4 51.5 16.2 6.0 49 1050 A G T 3 S+ 0 0 46 108,-1.9 -1,-0.2 1,-0.3 -2,-0.1 0.001 103.7 120.3 87.4 -29.8 54.6 14.5 4.5 50 1051 A S < - 0 0 2 -3,-0.6 107,-2.3 -4,-0.3 -1,-0.3 -0.115 50.1-143.3 -64.0 162.9 54.1 16.4 1.2 51 1052 A C B -D 156 0A 17 14,-0.4 2,-1.1 105,-0.2 13,-0.4 -0.681 22.7 -98.8-126.5 177.0 56.9 18.7 -0.2 52 1053 A F + 0 0 1 103,-2.0 103,-0.3 -2,-0.2 11,-0.2 -0.806 39.7 174.6 -96.4 91.0 57.6 21.9 -2.0 53 1054 A H + 0 0 29 -2,-1.1 2,-0.5 9,-0.2 98,-0.3 0.785 68.0 47.1 -67.9 -28.8 58.2 20.5 -5.5 54 1055 A R E +E 62 0A 45 8,-1.5 8,-3.9 -3,-0.1 2,-0.4 -0.949 63.0 162.6-124.4 113.7 58.6 24.0 -7.1 55 1056 A I E +E 61 0A 0 94,-1.4 91,-2.5 -2,-0.5 94,-0.4 -0.970 8.5 179.4-133.1 118.8 60.7 26.7 -5.5 56 1057 A I E >> -E 60 0A 29 4,-2.8 3,-2.5 -2,-0.4 4,-1.2 -0.926 29.9-126.1-123.0 104.0 61.9 29.8 -7.4 57 1058 A P T 34 S+ 0 0 64 0, 0.0 4,-0.0 0, 0.0 82,-0.0 -0.230 96.0 16.9 -50.1 123.8 64.0 32.3 -5.4 58 1059 A G T 34 S+ 0 0 47 1,-0.1 57,-0.0 57,-0.1 56,-0.0 0.286 130.4 53.1 93.0 -6.0 62.5 35.9 -5.5 59 1060 A F T <4 S- 0 0 9 -3,-2.5 56,-2.2 1,-0.3 57,-0.3 0.655 105.0 -56.2-119.8 -78.7 59.2 34.5 -6.7 60 1061 A M E < -EF 56 114A 0 -4,-1.2 -4,-2.8 54,-0.2 2,-0.4 -0.946 25.2-119.1-165.3 173.4 57.6 31.7 -4.6 61 1062 A C E -EF 55 113A 0 52,-1.4 52,-2.8 -2,-0.3 2,-0.4 -0.995 33.3-160.8-126.0 117.9 57.6 28.3 -3.0 62 1063 A Q E +EF 54 112A 0 -8,-3.9 -8,-1.5 -2,-0.4 50,-0.2 -0.895 24.6 140.0-109.7 131.7 54.9 25.9 -4.3 63 1064 A G E + F 0 111A 0 48,-2.6 48,-2.4 -2,-0.4 -11,-0.2 -0.697 23.0 103.4-144.2-163.5 53.6 22.9 -2.5 64 1065 A G + 0 0 0 -13,-0.4 2,-1.7 46,-0.3 11,-0.4 0.237 47.5 118.7 104.1 -18.0 50.3 21.1 -1.9 65 1066 A D > + 0 0 0 -14,-0.4 4,-0.6 1,-0.2 -14,-0.4 -0.649 26.6 157.9 -85.6 83.9 50.5 18.3 -4.4 66 1067 A F T 4 + 0 0 22 -2,-1.7 -1,-0.2 2,-0.1 -2,-0.0 0.782 69.5 48.6 -79.6 -23.7 50.3 15.5 -1.9 67 1068 A T T 4 S+ 0 0 52 -3,-0.2 -1,-0.1 1,-0.1 -2,-0.1 0.886 130.0 13.4 -81.4 -47.7 49.2 12.8 -4.4 68 1069 A R T 4 S- 0 0 128 0, 0.0 -2,-0.1 0, 0.0 -1,-0.1 0.733 79.2-148.3-101.9 -32.0 51.7 13.3 -7.3 69 1070 A H S < S+ 0 0 98 -4,-0.6 -3,-0.1 1,-0.1 -5,-0.0 0.722 82.8 75.1 67.3 23.1 54.4 15.5 -5.7 70 1071 A N S S- 0 0 70 -16,-0.0 -1,-0.1 -7,-0.0 -4,-0.0 0.585 112.2 -93.9-132.1 -30.9 55.1 17.2 -9.0 71 1072 A G S S+ 0 0 0 95,-0.1 96,-2.3 -6,-0.0 39,-0.1 0.281 95.2 106.2 126.7 -2.9 52.3 19.6 -9.7 72 1073 A T S S- 0 0 78 94,-0.2 -7,-0.0 -7,-0.1 0, 0.0 0.966 90.7 -16.7 -71.1 -55.7 50.1 17.3 -11.8 73 1074 A G + 0 0 6 93,-0.1 36,-0.4 94,-0.0 37,-0.3 0.562 58.1 153.0-116.9 -98.8 47.3 16.6 -9.4 74 1075 A G - 0 0 0 -9,-0.1 2,-0.3 34,-0.1 -9,-0.1 -0.175 41.0-127.6 76.7 174.7 46.8 16.9 -5.7 75 1076 A K - 0 0 54 -11,-0.4 -29,-0.2 33,-0.1 6,-0.2 -0.963 5.6-132.1-162.3 145.3 43.2 17.3 -4.5 76 1077 A S - 0 0 1 4,-2.4 3,-0.2 -2,-0.3 33,-0.1 0.199 43.2 -94.7 -75.8-158.3 41.0 19.5 -2.4 77 1078 A I S S+ 0 0 30 31,-0.2 2,-0.6 1,-0.2 4,-0.1 0.515 114.6 71.3 -99.8 -5.9 38.4 18.4 0.2 78 1079 A Y S S- 0 0 69 2,-0.1 2,-1.6 30,-0.1 3,-0.2 -0.534 122.3 -85.3-108.1 60.1 35.6 18.5 -2.4 79 1080 A G S S- 0 0 51 -2,-0.6 3,-0.1 -3,-0.2 29,-0.0 -0.536 95.5 -24.4 80.1 -84.0 36.6 15.5 -4.5 80 1081 A E S S- 0 0 98 -2,-1.6 -4,-2.4 1,-0.5 2,-0.2 0.556 113.6 -9.1-126.1 -78.2 39.1 17.0 -7.0 81 1082 A K - 0 0 82 -3,-0.2 -1,-0.5 -6,-0.2 2,-0.3 -0.747 50.9-159.0-125.4 173.4 39.0 20.7 -7.8 82 1083 A F B -I 107 0B 9 25,-1.6 25,-1.9 -2,-0.2 3,-0.1 -0.972 27.4 -91.1-149.8 160.1 36.8 23.7 -7.2 83 1084 A E - 0 0 90 -2,-0.3 2,-0.4 23,-0.2 3,-0.1 -0.033 51.6 -80.5 -68.7 173.3 36.2 27.2 -8.8 84 1085 A D - 0 0 21 1,-0.2 -1,-0.1 22,-0.0 3,-0.1 -0.648 32.3-154.8 -77.3 125.6 37.8 30.5 -7.9 85 1086 A E - 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