==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE/ ISOMERASE SUBSTRATE 31-JUL-95 1RMH . COMPND 2 MOLECULE: CYCLOPHILIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR Y.ZHAO,H.KE . 336 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14049.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 228 67.9 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 . 103 30.7 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 . 3 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.9 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 . 4 1.2 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 . 29 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 39 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 2 0 0 0 2 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 . 7 0 4 6 0 0 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 0 0 0 0 2 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 2 A V 0 0 187 0, 0.0 163,-0.0 0, 0.0 24,-0.0 0.000 360.0 360.0 360.0 -73.8 -13.9 61.9 89.3 2 3 A N - 0 0 32 1,-0.1 22,-0.1 22,-0.0 162,-0.0 -0.581 360.0-120.4 -73.4 128.5 -11.8 62.6 86.1 3 4 A P - 0 0 17 0, 0.0 20,-2.6 0, 0.0 2,-0.4 -0.236 20.4-151.2 -63.1 155.7 -8.0 62.7 87.1 4 5 A T E -A 22 0A 3 18,-0.2 159,-2.9 16,-0.0 160,-1.2 -0.998 14.7-178.2-131.9 128.7 -5.9 65.8 86.5 5 6 A V E -AB 21 162A 0 16,-1.7 16,-3.0 -2,-0.4 2,-0.3 -0.815 9.0-151.8-123.8 161.8 -2.2 65.6 86.0 6 7 A F E -AB 20 161A 22 155,-2.2 155,-1.2 -2,-0.3 2,-0.4 -0.894 5.9-155.3-128.7 166.9 0.4 68.3 85.4 7 8 A F E -AB 19 160A 0 12,-2.5 12,-2.1 -2,-0.3 2,-0.7 -0.996 10.6-149.5-136.7 130.5 3.8 68.6 83.7 8 9 A D E -AB 18 159A 43 151,-2.9 150,-2.3 -2,-0.4 151,-1.1 -0.947 28.1-148.5 -99.2 115.9 6.4 71.3 84.7 9 10 A I E -AB 17 157A 2 8,-2.6 7,-2.5 -2,-0.7 8,-0.9 -0.603 15.6-169.5 -87.0 149.3 8.1 72.0 81.4 10 11 A A E -AB 15 156A 5 146,-2.4 146,-2.4 -2,-0.2 2,-0.6 -0.987 16.3-150.7-136.4 144.5 11.8 72.9 81.0 11 12 A V E > S-AB 14 155A 10 3,-2.4 3,-2.3 -2,-0.3 144,-0.2 -0.987 88.8 -28.4-115.9 113.3 13.8 74.3 78.0 12 13 A D T 3 S- 0 0 94 142,-2.8 -1,-0.2 -2,-0.6 143,-0.1 0.877 126.3 -49.9 42.0 48.2 17.4 73.1 78.5 13 14 A G T 3 S+ 0 0 58 141,-0.2 -1,-0.3 1,-0.2 142,-0.1 0.270 110.8 118.8 82.0 -18.0 16.9 73.1 82.2 14 15 A E E < S-A 11 0A 151 -3,-2.3 -3,-2.4 1,-0.0 -1,-0.2 -0.730 72.0-115.6 -77.5 123.2 15.4 76.7 82.5 15 16 A P E +A 10 0A 122 0, 0.0 -5,-0.2 0, 0.0 3,-0.1 -0.455 36.5 177.5 -59.7 132.7 11.9 76.3 84.0 16 17 A L E - 0 0 57 -7,-2.5 2,-0.2 1,-0.4 -6,-0.2 0.703 44.2 -69.7-114.1 -31.1 9.2 77.4 81.6 17 18 A G E -A 9 0A 28 -8,-0.9 -8,-2.6 2,-0.0 2,-0.4 -0.856 44.8 -85.0 155.1 173.3 5.7 76.8 83.1 18 19 A R E -A 8 0A 103 -2,-0.2 2,-0.4 -10,-0.2 -10,-0.2 -0.962 25.6-166.5-118.3 132.0 3.1 74.2 84.1 19 20 A V E -A 7 0A 1 -12,-2.1 -12,-2.5 -2,-0.4 2,-0.4 -0.923 11.9-165.9-107.5 134.7 0.6 72.5 81.8 20 21 A S E -AC 6 133A 0 113,-2.1 112,-3.3 -2,-0.4 113,-0.8 -0.964 3.4-155.6-126.5 148.6 -2.2 70.5 83.5 21 22 A F E -AC 5 131A 0 -16,-3.0 -16,-1.7 -2,-0.4 2,-0.5 -0.918 14.3-143.7-127.6 141.3 -4.5 68.1 81.8 22 23 A E E -AC 4 130A 48 108,-2.6 108,-1.6 -2,-0.3 2,-0.5 -0.935 24.6-148.0-100.6 126.9 -8.0 66.7 82.6 23 24 A L E - C 0 129A 0 -20,-2.6 2,-2.4 -2,-0.5 106,-0.3 -0.868 10.9-133.6-100.3 129.9 -8.0 63.1 81.5 24 25 A F >> + 0 0 29 104,-2.0 4,-2.8 -2,-0.5 3,-1.5 -0.393 42.8 157.1 -82.6 72.6 -11.4 61.9 80.3 25 26 A A T 34 + 0 0 29 -2,-2.4 -1,-0.2 1,-0.3 8,-0.1 0.680 64.4 68.7 -71.1 -15.8 -11.4 58.7 82.3 26 27 A D T 34 S+ 0 0 91 -3,-0.2 -1,-0.3 2,-0.1 -2,-0.1 0.584 117.7 19.7 -78.6 -12.3 -15.2 58.5 82.1 27 28 A K T <4 S+ 0 0 82 -3,-1.5 -2,-0.2 101,-0.1 61,-0.1 0.640 138.3 28.8-120.5 -36.1 -15.1 57.8 78.3 28 29 A V S X S+ 0 0 0 -4,-2.8 4,-2.8 1,-0.1 5,-0.2 -0.524 73.7 159.8-121.5 60.7 -11.5 56.5 77.6 29 30 A P H > S+ 0 0 65 0, 0.0 4,-2.6 0, 0.0 5,-0.1 0.827 70.6 45.4 -63.4 -34.5 -10.7 54.9 81.0 30 31 A K H > S+ 0 0 79 2,-0.2 4,-1.9 1,-0.2 5,-0.2 0.931 116.4 47.1 -79.3 -40.7 -7.9 52.5 80.1 31 32 A T H > S+ 0 0 0 2,-0.2 4,-1.8 1,-0.2 5,-0.2 0.950 113.9 48.0 -61.9 -46.3 -6.1 55.2 78.0 32 33 A A H X S+ 0 0 1 -4,-2.8 4,-2.8 -8,-0.2 -2,-0.2 0.935 109.5 52.7 -63.7 -43.7 -6.5 57.8 80.7 33 34 A E H X S+ 0 0 66 -4,-2.6 4,-3.1 1,-0.2 5,-0.2 0.892 107.2 53.0 -59.4 -39.2 -5.2 55.4 83.5 34 35 A N H X S+ 0 0 0 -4,-1.9 4,-1.8 2,-0.2 -1,-0.2 0.933 112.6 42.7 -63.8 -42.0 -2.1 54.7 81.4 35 36 A F H X S+ 0 0 0 -4,-1.8 4,-1.8 2,-0.2 -2,-0.2 0.944 116.3 50.3 -72.2 -37.0 -1.2 58.4 81.0 36 37 A R H >X S+ 0 0 24 -4,-2.8 4,-2.2 1,-0.2 3,-0.5 0.979 113.0 43.9 -63.4 -51.5 -2.1 59.0 84.7 37 38 A A H 3X>S+ 0 0 0 -4,-3.1 4,-1.7 1,-0.3 6,-0.6 0.803 113.0 51.8 -63.8 -30.0 0.1 56.2 86.0 38 39 A L H 3<5S+ 0 0 1 -4,-1.8 9,-1.5 -5,-0.2 10,-0.4 0.779 108.9 52.1 -78.2 -28.3 3.0 57.1 83.7 39 40 A S H <<5S+ 0 0 3 -4,-1.8 -2,-0.2 -3,-0.5 9,-0.2 0.923 112.9 43.1 -70.7 -41.6 2.8 60.7 85.0 40 41 A T H <5S- 0 0 50 -4,-2.2 -2,-0.2 -5,-0.1 -3,-0.2 0.802 96.3-141.4 -73.8 -31.1 2.9 59.6 88.7 41 42 A G T ><5 + 0 0 32 -4,-1.7 3,-2.1 -5,-0.2 -3,-0.1 0.576 55.6 139.9 81.5 12.1 5.7 57.1 88.0 42 43 A E T 3 < + 0 0 97 -5,-0.6 -4,-0.1 1,-0.3 4,-0.1 0.810 64.3 56.8 -64.2 -27.6 3.9 54.8 90.5 43 44 A K T 3 S- 0 0 96 -6,-0.6 -1,-0.3 2,-0.3 3,-0.1 0.342 124.8 -99.8 -87.1 14.3 4.5 51.7 88.3 44 45 A G S < S+ 0 0 71 -3,-2.1 2,-0.3 1,-0.1 -2,-0.1 0.084 97.6 61.0 97.1 -26.5 8.3 52.4 88.3 45 46 A F + 0 0 62 2,-0.0 -2,-0.3 32,-0.0 2,-0.3 -0.897 61.8 111.3-134.5 159.9 8.7 54.0 84.9 46 47 A G - 0 0 19 -2,-0.3 -7,-0.2 2,-0.1 -8,-0.1 -0.999 63.4 -44.7 172.4-164.6 7.4 57.2 83.3 47 48 A Y S > S+ 0 0 0 -9,-1.5 3,-2.3 -2,-0.3 110,-0.3 0.637 77.0 114.3 -73.4 -30.4 7.4 60.6 81.7 48 49 A K T 3 S+ 0 0 124 -10,-0.4 110,-0.2 1,-0.3 -2,-0.1 -0.327 91.7 10.5 -53.9 112.3 9.5 62.6 84.3 49 50 A G T 3 S+ 0 0 50 108,-3.0 -1,-0.3 1,-0.4 2,-0.2 0.631 99.0 120.4 94.1 13.4 12.6 63.6 82.5 50 51 A S < - 0 0 1 -3,-2.3 107,-2.9 107,-0.3 -1,-0.4 -0.607 51.9-139.8 -97.2 169.7 11.5 62.6 79.0 51 52 A C B -D 156 0A 22 14,-0.3 2,-0.9 105,-0.3 13,-0.7 -0.771 21.0-100.4-126.9 170.1 11.4 65.3 76.3 52 53 A F E -E 63 0A 3 103,-2.3 103,-0.4 -2,-0.3 11,-0.3 -0.834 38.6-176.3 -87.8 110.5 9.1 66.4 73.5 53 54 A H E + 0 0 40 -2,-0.9 2,-0.3 9,-0.6 98,-0.3 0.586 66.7 35.8 -87.4 -8.5 11.0 65.0 70.6 54 55 A R E +E 62 0A 46 8,-1.6 8,-2.6 96,-0.1 2,-0.5 -0.886 61.9 171.8-147.8 109.7 8.9 66.3 67.7 55 56 A I E -E 61 0A 0 94,-2.3 91,-1.8 -2,-0.3 94,-0.3 -0.991 7.2-173.9-125.2 117.4 7.2 69.8 67.8 56 57 A I E >> -E 60 0A 15 4,-2.9 3,-2.1 -2,-0.5 4,-1.1 -0.927 29.0-122.4-116.4 107.2 5.6 71.1 64.7 57 58 A P T 34 S+ 0 0 55 0, 0.0 82,-0.0 0, 0.0 4,-0.0 -0.220 95.0 12.2 -45.5 114.3 4.4 74.7 64.9 58 59 A G T 34 S+ 0 0 46 -2,-0.1 56,-0.0 1,-0.1 81,-0.0 0.502 128.0 55.5 94.7 8.2 0.6 74.9 64.2 59 60 A F T <4 S- 0 0 19 -3,-2.1 56,-2.8 1,-0.2 57,-0.6 0.489 106.0 -54.7-129.7 -74.8 0.0 71.2 64.4 60 61 A M E < -EF 56 114A 0 -4,-1.1 -4,-2.9 54,-0.3 2,-0.4 -0.983 28.3-118.2-169.9 164.0 1.2 69.6 67.7 61 62 A C E -EF 55 113A 0 52,-2.1 52,-2.6 -2,-0.3 2,-0.4 -0.967 34.2-163.1-109.0 125.3 3.9 68.8 70.3 62 63 A Q E +EF 54 112A 1 -8,-2.6 -8,-1.6 -2,-0.4 -9,-0.6 -0.934 23.2 135.4-119.3 142.3 4.7 65.1 70.7 63 64 A G E +EF 52 111A 0 48,-1.9 48,-1.5 -2,-0.4 -11,-0.2 -0.756 19.2 105.8-157.8-167.7 6.5 63.4 73.5 64 65 A G + 0 0 0 -13,-0.7 2,-1.6 -2,-0.2 3,-0.2 0.425 39.5 132.3 99.8 0.9 6.4 60.5 75.8 65 66 A D > + 0 0 2 -14,-0.4 4,-0.7 1,-0.2 -14,-0.3 -0.615 19.2 160.4 -84.7 87.0 9.2 58.3 74.4 66 67 A F T 4 + 0 0 25 -2,-1.6 -1,-0.2 2,-0.1 -20,-0.1 0.712 67.1 49.2 -86.2 -7.9 10.9 57.5 77.7 67 68 A T T 4 S+ 0 0 63 -3,-0.2 -1,-0.1 1,-0.1 -2,-0.1 0.902 130.3 10.4 -94.6 -42.2 12.8 54.4 76.5 68 69 A R T 4 S- 0 0 162 0, 0.0 -2,-0.1 0, 0.0 -3,-0.1 0.530 85.0-141.5-110.5 -11.1 14.5 55.5 73.3 69 70 A H S < S+ 0 0 95 -4,-0.7 -3,-0.1 1,-0.1 -4,-0.1 0.629 81.6 75.2 61.5 21.6 13.9 59.3 73.4 70 71 A N S S- 0 0 91 -7,-0.0 -1,-0.1 -16,-0.0 -4,-0.1 0.133 112.8 -86.8-149.6 27.3 13.2 59.7 69.7 71 72 A G S S+ 0 0 18 1,-0.1 39,-0.1 -6,-0.1 -2,-0.0 0.455 107.6 93.3 84.5 -4.7 9.8 58.3 68.8 72 73 A T S S+ 0 0 104 -7,-0.1 2,-0.1 259,-0.1 -1,-0.1 0.593 89.2 26.2 -97.9 -4.8 10.8 54.7 68.3 73 74 A G + 0 0 20 2,-0.0 36,-0.3 35,-0.0 37,-0.2 -0.241 51.7 124.7-130.4-148.7 10.1 53.6 71.8 74 75 A G - 0 0 12 -9,-0.2 2,-0.3 34,-0.1 -9,-0.1 -0.151 38.4-139.1 98.8 160.4 8.0 54.0 74.9 75 76 A K - 0 0 49 33,-0.1 5,-0.3 -2,-0.1 6,-0.1 -0.987 8.3-124.2-150.8 157.7 5.8 51.4 76.7 76 77 A S B > -I 79 0B 1 3,-1.9 3,-0.6 -2,-0.3 33,-0.1 -0.329 29.9-109.2 -95.5 178.5 2.4 51.3 78.3 77 78 A I T 3 S+ 0 0 34 31,-0.2 3,-0.1 1,-0.2 -1,-0.1 0.403 119.5 54.5 -84.2 4.7 1.5 50.2 81.9 78 79 A Y T 3 S- 0 0 99 1,-0.6 2,-0.3 30,-0.1 -1,-0.2 0.376 131.7 -67.3-112.9 0.8 -0.2 47.1 80.3 79 80 A G B < S-I 76 0B 31 -3,-0.6 -3,-1.9 1,-0.1 -1,-0.6 -0.881 80.1 -49.1 135.5-165.8 2.9 45.9 78.3 80 81 A E S S+ 0 0 122 -2,-0.3 2,-0.3 -5,-0.3 -1,-0.1 0.880 119.7 8.7 -73.4 -30.4 4.5 47.7 75.3 81 82 A K - 0 0 126 -3,-0.1 2,-0.3 -6,-0.1 27,-0.2 -0.962 62.4-174.7-146.7 155.8 1.4 48.3 73.3 82 83 A F B -J 107 0C 12 25,-1.6 25,-1.7 -2,-0.3 3,-0.1 -0.914 33.3 -73.1-147.5 176.0 -2.5 48.1 73.6 83 84 A E - 0 0 72 -2,-0.3 2,-0.8 23,-0.2 3,-0.1 0.010 47.4 -98.6 -71.3 166.1 -5.7 48.5 71.7 84 85 A D - 0 0 22 1,-0.2 -1,-0.1 41,-0.0 3,-0.1 -0.836 37.3-153.2 -83.5 115.7 -7.4 51.6 70.5 85 86 A E - 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