==== 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 1AWS . 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) . 7569.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 113 66.5 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 . 46 27.1 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 . 21 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 17 10.0 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 0 1 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 1 0 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 24,-0.1 0, 0.0 163,-0.0 0.000 360.0 360.0 360.0 -5.7 37.9 34.2 14.0 2 1003 A N - 0 0 31 22,-0.1 22,-0.1 23,-0.1 21,-0.1 -0.740 360.0-124.3 -88.8 108.4 40.7 34.0 11.4 3 1004 A P - 0 0 18 0, 0.0 20,-2.4 0, 0.0 2,-0.4 0.034 18.2-155.8 -50.5 150.9 42.4 30.6 11.4 4 1005 A T E +A 22 0A 12 18,-0.2 159,-2.0 16,-0.0 160,-1.1 -0.991 15.5 178.1-133.7 117.7 46.1 30.4 11.9 5 1006 A V E -AB 21 162A 0 16,-1.2 16,-2.8 -2,-0.4 2,-0.3 -0.739 8.5-156.7-115.2 167.8 47.9 27.3 10.6 6 1007 A F E -AB 20 161A 17 155,-1.5 155,-1.0 14,-0.3 2,-0.4 -0.970 9.3-148.9-145.3 161.8 51.6 26.4 10.7 7 1008 A F E -AB 19 160A 1 12,-2.0 12,-2.2 -2,-0.3 2,-0.9 -0.998 10.2-147.8-131.6 134.4 54.2 24.3 8.9 8 1009 A D E -A 18 0A 46 151,-2.6 150,-2.0 -2,-0.4 151,-0.5 -0.862 27.3-155.2-105.6 99.6 57.3 22.7 10.4 9 1010 A I E -AB 17 157A 2 8,-1.4 7,-2.5 -2,-0.9 8,-1.9 -0.604 13.2-172.8 -83.7 136.6 59.9 22.7 7.7 10 1011 A A E -AB 15 156A 4 146,-1.6 146,-2.0 -2,-0.3 2,-0.6 -0.864 18.6-144.2-123.7 150.5 62.8 20.4 7.3 11 1012 A V E > S-AB 14 155A 12 3,-2.2 3,-0.9 -2,-0.3 144,-0.2 -0.910 87.3 -24.5-118.0 98.9 65.8 20.3 4.9 12 1013 A D T 3 S- 0 0 93 142,-2.8 2,-1.7 -2,-0.6 -1,-0.2 0.993 126.0 -49.4 59.6 62.3 66.7 16.7 4.1 13 1014 A G T 3 S+ 0 0 63 141,-0.2 -1,-0.3 1,-0.1 3,-0.0 -0.135 113.5 113.5 75.3 -42.2 65.2 15.3 7.4 14 1015 A E E < S-A 11 0A 123 -2,-1.7 -3,-2.2 -3,-0.9 -1,-0.1 -0.507 75.3-118.2 -66.8 110.4 67.0 17.8 9.6 15 1016 A P E +A 10 0A 109 0, 0.0 -5,-0.3 0, 0.0 -1,-0.1 -0.165 37.3 174.6 -51.8 138.2 64.3 20.0 11.2 16 1017 A L E - 0 0 59 -7,-2.5 2,-0.3 1,-0.3 -6,-0.2 0.763 43.2 -56.6-114.4 -51.3 64.8 23.7 10.2 17 1018 A G E -A 9 0A 18 -8,-1.9 -8,-1.4 2,-0.0 2,-0.4 -0.981 44.0 -86.4-176.3-173.3 61.9 25.9 11.5 18 1019 A R E -A 8 0A 114 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.936 24.0-170.4-121.8 144.6 58.3 26.9 11.8 19 1020 A V E -A 7 0A 1 -12,-2.2 -12,-2.0 -2,-0.4 2,-0.2 -0.967 8.1-169.3-135.5 115.2 56.1 29.0 9.5 20 1021 A S E -AC 6 133A 17 113,-2.0 112,-2.8 -2,-0.4 113,-0.5 -0.691 2.8-163.9-103.9 162.0 52.6 30.1 10.5 21 1022 A F E -AC 5 131A 0 -16,-2.8 -16,-1.2 110,-0.3 2,-0.6 -0.939 20.0-130.0-139.2 158.5 50.0 31.8 8.4 22 1023 A E E -AC 4 130A 64 108,-1.9 108,-0.7 -2,-0.3 2,-0.7 -0.948 23.9-146.1-112.4 111.5 46.7 33.7 8.9 23 1024 A L E - C 0 129A 0 -20,-2.4 2,-2.3 -2,-0.6 106,-0.2 -0.700 7.5-142.2 -80.3 117.6 44.0 32.2 6.7 24 1025 A F >> + 0 0 24 104,-2.6 4,-2.6 -2,-0.7 3,-1.1 -0.337 41.7 152.8 -75.7 61.7 41.6 35.0 5.6 25 1026 A A T 34 + 0 0 29 -2,-2.3 -1,-0.2 1,-0.2 8,-0.1 0.690 63.2 72.3 -65.5 -16.3 38.4 33.0 5.9 26 1027 A D T 34 S+ 0 0 101 -3,-0.2 -1,-0.2 2,-0.2 -2,-0.1 0.877 118.0 13.1 -65.3 -39.4 36.5 36.2 6.5 27 1028 A K T <4 S+ 0 0 85 -3,-1.1 -2,-0.2 1,-0.1 -1,-0.1 0.791 136.6 38.5-105.0 -46.0 36.9 37.3 2.8 28 1029 A V S X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.2 5,-0.3 -0.551 71.2 160.0-113.2 70.8 38.0 34.1 1.0 29 1030 A P H >> + 0 0 56 0, 0.0 4,-3.8 0, 0.0 5,-0.5 0.949 67.4 44.4 -51.8 -76.4 36.0 31.3 2.8 30 1031 A K H 45S+ 0 0 70 1,-0.2 4,-0.4 2,-0.2 -2,-0.1 0.739 122.0 42.4 -49.4 -26.2 35.9 28.3 0.5 31 1032 A T H >5S+ 0 0 1 -3,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.905 119.5 41.1 -84.8 -51.2 39.7 28.7 -0.2 32 1033 A A H X5S+ 0 0 1 -4,-2.8 4,-2.0 2,-0.2 -2,-0.2 0.932 114.8 51.5 -61.8 -49.0 40.8 29.5 3.4 33 1034 A E H X5S+ 0 0 97 -4,-3.8 4,-1.7 -5,-0.3 -1,-0.2 0.845 109.5 54.6 -57.0 -33.2 38.5 26.9 4.8 34 1035 A N H 4X S+ 0 0 43 -4,-2.0 4,-2.0 1,-0.2 3,-0.7 0.975 106.2 51.9 -64.6 -53.2 43.0 24.9 7.1 37 1038 A A H 3X S+ 0 0 2 -4,-1.7 4,-0.6 1,-0.3 5,-0.3 0.531 115.3 42.4 -62.7 -8.9 41.4 21.5 6.7 38 1039 A L H 34 S+ 0 0 2 -4,-0.4 9,-1.9 -3,-0.4 10,-0.4 0.600 107.2 58.8-108.8 -26.2 44.5 20.2 4.8 39 1040 A S H << S+ 0 0 0 -4,-1.4 -2,-0.2 -3,-0.7 -3,-0.1 0.868 113.1 41.0 -71.3 -35.7 47.1 21.8 7.1 40 1041 A T H < S- 0 0 30 -4,-2.0 120,-0.2 121,-0.1 -2,-0.1 0.992 109.1-119.0 -72.7 -65.3 45.6 19.9 10.0 41 1042 A G >< + 0 0 29 -4,-0.6 3,-2.1 -5,-0.2 2,-1.2 0.345 50.4 163.9 128.8 16.7 45.0 16.5 8.3 42 1043 A E T 3 S+ 0 0 91 -5,-0.3 -4,-0.1 1,-0.3 -5,-0.1 0.230 73.8 27.6 -47.5 7.0 41.2 16.7 8.9 43 1044 A K T 3 S- 0 0 113 -2,-1.2 -1,-0.3 -6,-0.1 -5,-0.1 0.382 116.7 -90.6-151.0 -4.1 40.4 14.0 6.3 44 1045 A G S < S+ 0 0 73 -3,-2.1 -2,-0.1 1,-0.1 -6,-0.1 0.129 108.0 57.6 113.6 -25.7 43.4 11.6 6.0 45 1046 A F + 0 0 68 30,-0.0 3,-0.3 2,-0.0 -7,-0.1 0.798 64.5 127.0-100.6 -86.1 45.5 13.2 3.2 46 1047 A G S S- 0 0 3 1,-0.2 -7,-0.2 29,-0.1 4,-0.1 0.407 75.6 -58.9 53.2 178.3 46.6 16.8 3.7 47 1048 A Y S > S+ 0 0 0 -9,-1.9 3,-1.0 2,-0.1 2,-0.3 0.418 85.9 122.1 -76.7 -2.6 50.0 18.5 3.5 48 1049 A K T 3 S+ 0 0 99 -10,-0.4 110,-0.2 -3,-0.3 3,-0.1 -0.484 87.0 6.2 -68.0 127.4 51.9 16.5 6.2 49 1050 A G T 3 S+ 0 0 45 108,-2.6 -1,-0.2 1,-0.3 109,-0.1 0.103 103.1 121.7 90.2 -22.2 54.9 14.8 4.7 50 1051 A S < - 0 0 0 -3,-1.0 107,-2.2 107,-0.2 -1,-0.3 -0.219 49.5-144.4 -69.8 164.4 54.5 16.6 1.4 51 1052 A C B -D 156 0A 18 14,-0.4 2,-1.0 105,-0.2 13,-0.5 -0.659 22.1 -98.7-127.1 176.4 57.2 18.9 -0.0 52 1053 A F + 0 0 0 103,-1.4 103,-0.3 -2,-0.2 11,-0.3 -0.836 38.1 177.7 -97.7 95.6 57.9 22.0 -2.0 53 1054 A H + 0 0 25 -2,-1.0 2,-0.5 1,-0.2 98,-0.4 0.811 68.9 43.8 -69.7 -27.7 58.5 20.7 -5.5 54 1055 A R E +E 62 0A 51 8,-1.1 8,-2.8 -3,-0.1 2,-0.5 -0.875 63.5 163.9-127.8 99.0 58.9 24.1 -7.1 55 1056 A I E -E 61 0A 0 94,-2.0 91,-1.7 -2,-0.5 94,-0.3 -0.959 9.8-176.4-115.8 127.5 61.0 26.8 -5.4 56 1057 A I E >> -E 60 0A 23 4,-2.6 3,-2.4 -2,-0.5 4,-1.0 -0.903 27.9-123.5-128.4 104.1 62.2 29.8 -7.4 57 1058 A P T 34 S+ 0 0 62 0, 0.0 4,-0.0 0, 0.0 82,-0.0 -0.162 96.1 14.4 -47.5 119.1 64.5 32.4 -5.6 58 1059 A G T 34 S+ 0 0 47 57,-0.1 56,-0.0 1,-0.1 84,-0.0 0.321 128.8 54.4 95.3 -3.6 63.1 35.9 -5.7 59 1060 A F T <4 S- 0 0 9 -3,-2.4 56,-2.0 1,-0.3 57,-0.3 0.676 103.0 -56.5-121.0 -77.5 59.6 34.7 -6.8 60 1061 A X E < -EF 56 114A 1 -4,-1.0 -4,-2.6 54,-0.2 2,-0.4 -0.937 31.7-111.4-164.3 177.8 57.8 32.0 -4.7 61 1062 A C E -EF 55 113A 0 52,-1.2 52,-1.8 -2,-0.3 2,-0.4 -0.999 30.1-154.9-125.9 124.1 57.7 28.5 -3.1 62 1063 A Q E +EF 54 112A 1 -8,-2.8 -8,-1.1 -2,-0.4 2,-0.3 -0.852 31.6 128.6-108.7 134.8 55.3 25.9 -4.5 63 1064 A G E + F 0 111A 0 48,-2.2 48,-2.5 -2,-0.4 37,-0.2 -0.889 19.5 105.3-160.0-174.1 53.9 23.0 -2.5 64 1065 A G + 0 0 0 -13,-0.5 2,-0.9 -2,-0.3 3,-0.2 0.326 53.1 113.0 110.9 -8.9 50.5 21.4 -1.7 65 1066 A D + 0 0 0 -14,-0.4 -14,-0.4 1,-0.2 4,-0.2 -0.834 26.4 159.3-101.6 93.5 50.6 18.4 -4.0 66 1067 A F S S+ 0 0 25 -2,-0.9 -1,-0.2 9,-0.1 -19,-0.0 0.749 71.2 52.4 -84.8 -26.8 50.8 15.4 -1.7 67 1068 A T S S+ 0 0 51 -3,-0.2 -2,-0.1 1,-0.1 -1,-0.0 0.994 127.1 12.8 -72.3 -69.7 49.6 12.9 -4.3 68 1069 A R S S- 0 0 117 1,-0.0 -2,-0.1 0, 0.0 -1,-0.1 0.791 79.5-151.6 -83.4 -29.3 51.9 13.5 -7.2 69 1070 A H S S+ 0 0 92 -4,-0.2 -3,-0.1 1,-0.1 -1,-0.0 0.710 80.4 72.6 63.6 23.8 54.6 15.6 -5.6 70 1071 A N S S- 0 0 77 -16,-0.0 -1,-0.1 -7,-0.0 -4,-0.0 0.606 114.4 -86.9-134.9 -34.5 55.4 17.3 -9.0 71 1072 A G S S+ 0 0 1 95,-0.1 96,-1.4 -18,-0.0 39,-0.1 0.164 94.7 106.6 139.3 -11.8 52.5 19.7 -9.9 72 1073 A T S S- 0 0 86 94,-0.2 -7,-0.0 -7,-0.1 0, 0.0 0.957 89.0 -26.4 -60.3 -65.3 50.1 17.4 -11.7 73 1074 A G + 0 0 7 94,-0.0 36,-0.4 2,-0.0 37,-0.2 0.396 50.4 172.4-118.9-107.8 47.2 16.9 -9.3 74 1075 A G - 0 0 0 34,-0.1 35,-0.6 -9,-0.1 36,-0.2 0.596 37.2-119.6 87.9 115.4 46.8 17.0 -5.5 75 1076 A K - 0 0 65 33,-0.2 5,-0.2 34,-0.1 -9,-0.1 -0.617 18.4-149.7 -92.2 149.3 43.2 16.8 -4.2 76 1077 A S - 0 0 1 4,-0.5 3,-0.4 -2,-0.2 33,-0.1 -0.066 38.3 -91.7 -92.2-160.8 41.3 19.3 -2.2 77 1078 A I S S+ 0 0 33 1,-0.2 2,-0.2 31,-0.2 4,-0.1 0.726 118.1 65.7 -90.0 -20.7 38.5 18.7 0.4 78 1079 A Y S S- 0 0 70 30,-0.1 2,-1.1 2,-0.1 3,-0.3 -0.156 124.7 -90.2 -93.1 37.5 35.7 19.0 -2.1 79 1080 A G S S- 0 0 45 -3,-0.4 3,-0.1 1,-0.2 -1,-0.1 -0.497 92.2 -21.3 95.3 -69.8 36.8 15.9 -4.0 80 1081 A E S S- 0 0 95 -2,-1.1 -4,-0.5 1,-0.4 2,-0.3 0.485 114.2 -4.8-140.3 -63.0 39.2 17.2 -6.7 81 1082 A K - 0 0 82 -3,-0.3 -1,-0.4 -6,-0.1 2,-0.3 -0.885 51.5-159.4-137.6 171.0 39.1 20.9 -7.8 82 1083 A F B -I 107 0B 8 25,-1.1 25,-2.3 -2,-0.3 3,-0.1 -0.988 25.3 -94.5-151.7 157.7 37.1 24.1 -7.2 83 1084 A E - 0 0 87 -2,-0.3 2,-0.7 23,-0.2 3,-0.1 -0.043 51.8 -82.1 -67.5 171.4 36.3 27.4 -8.7 84 1085 A D - 0 0 21 1,-0.2 -1,-0.1 22,-0.0 3,-0.1 -0.696 33.0-155.7 -81.0 113.6 38.1 30.8 -8.0 85 1086 A E - 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