==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE/ISOMERASE INHIBITOR 03-FEB-04 1V9T . COMPND 2 MOLECULE: CYCLOPHILIN B; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR M.KONNO,Y.SANO,K.OKUDAIRA,Y.KAWAGUCHI,Y.YAMAGISHI-OHMORI,S.F . 335 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15382.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 218 65.1 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 . 105 31.3 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 . 4 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 1.8 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 . 31 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 36 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 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 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 . 5 1 6 5 3 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 0 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 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 1 A A 0 0 28 0, 0.0 2,-1.0 0, 0.0 126,-0.6 0.000 360.0 360.0 360.0-125.9 48.5 50.0 5.7 2 2 A K + 0 0 65 1,-0.2 19,-0.1 124,-0.1 21,-0.1 -0.774 360.0 130.1 -87.8 102.2 47.7 53.7 5.7 3 3 A G - 0 0 17 -2,-1.0 18,-0.3 17,-0.3 -1,-0.2 0.812 65.6 -87.8-124.7 -54.7 48.8 54.8 2.2 4 4 A D S S+ 0 0 106 16,-1.1 17,-0.1 1,-0.4 2,-0.0 -0.369 85.4 75.8 170.6 -78.0 46.4 56.9 0.1 5 5 A P - 0 0 24 0, 0.0 15,-2.7 0, 0.0 -1,-0.4 -0.329 56.9-150.3 -73.0 142.9 43.8 55.3 -2.2 6 6 A H E -A 19 0A 48 159,-0.4 159,-2.4 13,-0.2 2,-0.4 -0.912 10.5-166.8-106.9 141.8 40.5 53.9 -0.8 7 7 A V E -AB 18 164A 0 11,-2.0 11,-3.3 -2,-0.4 2,-0.6 -0.992 9.0-150.3-129.5 132.0 38.7 51.0 -2.5 8 8 A L E -AB 17 163A 44 155,-2.6 155,-1.8 -2,-0.4 2,-0.7 -0.924 5.4-164.1-103.4 119.5 35.2 49.8 -1.9 9 9 A L E -AB 16 162A 0 7,-3.0 7,-2.5 -2,-0.6 2,-0.7 -0.915 6.4-162.1 -96.2 114.1 34.4 46.1 -2.5 10 10 A T E +AB 15 161A 37 151,-2.8 150,-1.9 -2,-0.7 151,-1.5 -0.893 18.3 179.1 -98.3 110.5 30.7 45.6 -2.6 11 11 A T E > -AB 14 159A 6 3,-2.2 3,-1.8 -2,-0.7 148,-0.2 -0.710 45.6-108.3-109.6 163.4 30.0 41.9 -2.1 12 12 A S T 3 S+ 0 0 56 146,-2.0 147,-0.1 1,-0.3 3,-0.1 0.659 122.9 48.9 -62.3 -11.9 26.8 39.9 -2.0 13 13 A A T 3 S- 0 0 17 1,-0.4 -1,-0.3 145,-0.3 2,-0.2 0.440 126.5 -70.8-106.6 -4.3 27.5 39.6 1.8 14 14 A G E < -A 11 0A 22 -3,-1.8 -3,-2.2 2,-0.0 -1,-0.4 -0.796 60.3 -54.6 137.6-179.7 28.2 43.2 2.5 15 15 A N E -A 10 0A 89 -2,-0.2 2,-0.4 -5,-0.2 119,-0.3 -0.748 34.4-171.6-103.5 140.7 30.6 46.0 1.9 16 16 A I E -A 9 0A 0 -7,-2.5 -7,-3.0 -2,-0.3 2,-0.5 -0.997 9.1-156.7-128.2 124.4 34.4 46.2 2.7 17 17 A E E -AC 8 130A 51 113,-2.8 112,-3.0 -2,-0.4 113,-1.5 -0.912 11.0-161.8-103.6 131.8 36.4 49.4 2.4 18 18 A L E -AC 7 128A 0 -11,-3.3 -11,-2.0 -2,-0.5 2,-0.5 -0.819 12.9-157.0-110.0 146.2 40.2 49.2 1.9 19 19 A E E -AC 6 127A 34 108,-2.7 108,-2.3 -2,-0.3 2,-0.3 -0.992 21.2-148.7-118.4 124.1 42.9 51.7 2.4 20 20 A L E - C 0 126A 0 -15,-2.7 2,-1.2 -2,-0.5 -16,-1.1 -0.743 10.5-131.6-100.4 143.5 46.0 51.0 0.4 21 21 A D > + 0 0 4 104,-2.4 4,-1.8 -2,-0.3 8,-0.2 -0.695 29.0 171.2 -96.9 88.7 49.6 51.8 1.4 22 22 A K T 4 S+ 0 0 100 -2,-1.2 -1,-0.2 1,-0.2 8,-0.1 0.777 76.2 56.0 -70.3 -27.1 51.1 53.5 -1.7 23 23 A Q T 4 S+ 0 0 159 1,-0.2 -1,-0.2 2,-0.2 -20,-0.1 0.939 117.8 30.3 -69.6 -45.4 54.2 54.5 0.2 24 24 A K T 4 S+ 0 0 100 1,-0.2 -2,-0.2 2,-0.1 -1,-0.2 0.632 132.8 29.7 -89.6 -21.1 55.2 50.9 1.4 25 25 A A X + 0 0 0 -4,-1.8 4,-3.0 100,-0.1 5,-0.3 -0.336 64.9 155.1-139.2 58.2 53.8 48.9 -1.5 26 26 A P H > S+ 0 0 66 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.875 77.8 44.1 -59.2 -44.7 53.9 51.0 -4.7 27 27 A V H > S+ 0 0 57 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.926 116.3 46.1 -67.9 -42.9 54.0 48.1 -7.2 28 28 A S H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.905 113.9 49.2 -67.5 -40.0 51.3 46.1 -5.4 29 29 A V H X S+ 0 0 2 -4,-3.0 4,-2.7 -8,-0.2 5,-0.2 0.940 112.2 46.8 -65.5 -46.5 49.0 49.1 -5.0 30 30 A Q H X S+ 0 0 97 -4,-2.3 4,-2.2 -5,-0.3 -1,-0.2 0.909 112.5 51.0 -59.1 -48.1 49.3 50.2 -8.7 31 31 A N H X S+ 0 0 16 -4,-2.2 4,-1.6 -5,-0.2 -2,-0.2 0.939 112.8 46.1 -52.8 -49.6 48.7 46.6 -9.8 32 32 A F H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.913 112.1 49.0 -64.1 -47.3 45.6 46.3 -7.6 33 33 A V H X S+ 0 0 19 -4,-2.7 4,-3.2 1,-0.2 5,-0.2 0.858 107.7 55.4 -64.7 -35.7 44.1 49.7 -8.7 34 34 A D H X S+ 0 0 78 -4,-2.2 4,-1.3 -5,-0.2 6,-0.2 0.879 109.0 48.3 -61.5 -40.0 44.6 48.9 -12.4 35 35 A Y H <>S+ 0 0 2 -4,-1.6 5,-1.8 2,-0.2 6,-0.6 0.920 115.2 44.1 -66.2 -43.9 42.6 45.7 -11.9 36 36 A V H ><5S+ 0 0 5 -4,-2.3 3,-1.7 1,-0.2 -2,-0.2 0.962 112.9 50.3 -67.3 -44.9 39.8 47.6 -10.1 37 37 A N H 3<5S+ 0 0 110 -4,-3.2 -1,-0.2 1,-0.3 -2,-0.2 0.786 108.8 53.5 -65.2 -26.8 39.7 50.5 -12.5 38 38 A S T 3<5S- 0 0 86 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.538 114.7-115.5 -84.7 -7.4 39.5 48.1 -15.5 39 39 A G T X 5S+ 0 0 26 -3,-1.7 3,-0.9 -4,-0.4 -3,-0.2 0.541 73.0 136.4 85.8 7.9 36.5 46.3 -14.0 40 40 A F T 3 < + 0 0 24 -5,-1.8 -4,-0.2 1,-0.2 -5,-0.1 0.855 67.7 48.5 -56.9 -43.6 38.5 43.0 -13.6 41 41 A Y T > S+ 0 0 0 -6,-0.6 3,-2.2 121,-0.1 118,-0.2 0.665 81.8 112.5 -77.6 -15.1 37.3 42.2 -10.1 42 42 A N T < S+ 0 0 53 -3,-0.9 118,-0.2 1,-0.3 119,-0.1 -0.396 90.6 7.8 -60.4 124.9 33.6 42.7 -10.9 43 43 A N T 3 S+ 0 0 92 116,-3.4 19,-0.5 1,-0.3 -1,-0.3 0.596 98.9 122.5 73.1 12.7 31.9 39.3 -10.8 44 44 A T < - 0 0 0 -3,-2.2 115,-3.0 115,-0.5 -1,-0.3 -0.439 50.6-140.3 -86.8 174.2 34.9 37.5 -9.3 45 45 A T B -H 158 0B 5 15,-1.5 13,-1.3 113,-0.2 2,-0.8 -0.758 23.1-103.9-126.7 171.4 34.4 35.6 -6.0 46 46 A F E +D 57 0A 1 111,-1.9 111,-0.4 -2,-0.2 11,-0.3 -0.920 45.6 176.9 -91.3 99.3 36.0 34.8 -2.7 47 47 A H E + 0 0 2 -2,-0.8 2,-0.4 9,-0.6 10,-0.2 0.481 60.6 43.5 -90.5 -6.2 36.8 31.2 -3.8 48 48 A R E +D 56 0A 85 8,-1.5 8,-2.8 104,-0.1 2,-0.4 -0.920 62.9 171.7-145.4 113.2 38.6 30.1 -0.7 49 49 A V E +D 55 0A 1 102,-2.1 6,-0.2 -2,-0.4 90,-0.1 -0.990 4.9 179.3-130.0 127.2 37.5 30.9 2.9 50 50 A I E >> -D 54 0A 42 4,-2.4 3,-1.9 -2,-0.4 4,-1.1 -0.954 27.6-128.1-131.7 108.4 38.9 29.5 6.0 51 51 A P T 34 S+ 0 0 79 0, 0.0 89,-0.1 0, 0.0 85,-0.0 -0.305 95.6 16.3 -56.7 135.1 37.6 30.5 9.5 52 52 A G T 34 S+ 0 0 60 1,-0.1 84,-0.0 55,-0.1 88,-0.0 0.545 130.0 52.8 79.6 9.6 40.3 31.7 11.8 53 53 A F T <4 S- 0 0 56 -3,-1.9 54,-1.6 1,-0.2 55,-0.9 0.500 102.9 -60.1-134.5 -79.4 42.7 32.2 8.9 54 54 A M E < -DE 50 106A 5 -4,-1.1 -4,-2.4 52,-0.2 2,-0.4 -0.985 26.6-122.4-169.3 166.5 41.7 34.2 5.8 55 55 A I E -DE 49 105A 0 50,-1.8 50,-2.5 -2,-0.3 2,-0.4 -0.991 28.2-161.7-125.5 134.9 39.4 34.8 2.8 56 56 A Q E +DE 48 104A 13 -8,-2.8 -8,-1.5 -2,-0.4 -9,-0.6 -0.942 21.2 139.4-123.8 139.9 40.9 34.8 -0.7 57 57 A G E +DE 46 103A 0 46,-2.4 46,-1.8 -2,-0.4 -11,-0.2 -0.794 24.4 96.4-156.1-169.9 39.5 36.2 -3.9 58 58 A G S S+ 0 0 0 -13,-1.3 -12,-0.1 -2,-0.2 -1,-0.1 0.664 81.5 70.0 88.9 23.0 40.1 38.1 -7.1 59 59 A G S S+ 0 0 0 -14,-0.5 8,-2.5 1,-0.2 2,-0.3 0.630 82.9 52.1-138.4 -29.2 40.6 35.2 -9.6 60 60 A F B -I 66 0C 6 -15,-0.4 -15,-1.5 6,-0.2 6,-0.2 -0.855 61.5-130.1-124.5 153.8 37.5 33.1 -10.4 61 61 A T > - 0 0 25 4,-2.8 3,-2.1 -2,-0.3 -17,-0.2 -0.323 45.9 -90.7 -84.6 177.0 34.0 33.5 -11.6 62 62 A E T 3 S+ 0 0 115 -19,-0.5 -18,-0.1 1,-0.3 -1,-0.1 0.827 131.1 54.1 -55.1 -38.0 30.9 32.0 -9.9 63 63 A Q T 3 S- 0 0 160 2,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.254 122.5-110.6 -84.0 16.5 31.3 28.9 -12.2 64 64 A M < + 0 0 29 -3,-2.1 2,-0.4 1,-0.2 -2,-0.1 0.792 67.3 151.9 53.3 33.1 34.9 28.7 -10.9 65 65 A Q - 0 0 102 1,-0.0 -4,-2.8 0, 0.0 2,-0.5 -0.742 44.7-126.0 -82.6 137.6 36.3 29.8 -14.3 66 66 A Q B -I 60 0C 109 -2,-0.4 -6,-0.2 -6,-0.2 2,-0.1 -0.761 16.6-134.3 -91.1 128.3 39.6 31.5 -13.9 67 67 A K - 0 0 58 -8,-2.5 -27,-0.0 -2,-0.5 -1,-0.0 -0.487 24.9-110.5 -77.5 147.1 40.0 35.0 -15.4 68 68 A K - 0 0 92 -2,-0.1 -1,-0.1 1,-0.0 2,-0.0 -0.736 41.7-159.5 -81.1 114.8 43.2 35.7 -17.4 69 69 A P - 0 0 52 0, 0.0 -10,-0.0 0, 0.0 -1,-0.0 -0.219 19.6 -95.7 -87.2 177.0 45.2 38.2 -15.4 70 70 A N - 0 0 90 1,-0.2 31,-0.1 -39,-0.1 -39,-0.0 -0.277 65.0 -61.0 -79.9 175.4 48.0 40.6 -16.4 71 71 A P - 0 0 102 0, 0.0 -1,-0.2 0, 0.0 27,-0.0 -0.237 66.5 -93.5 -62.2 150.1 51.7 39.6 -16.0 72 72 A P - 0 0 78 0, 0.0 2,-0.3 0, 0.0 28,-0.2 -0.157 39.1-135.9 -64.7 158.1 53.0 38.8 -12.4 73 73 A I B -J 99 0D 23 26,-2.3 26,-0.6 1,-0.1 2,-0.1 -0.779 23.4 -89.9-116.6 161.6 54.6 41.4 -10.2 74 74 A K - 0 0 103 -2,-0.3 2,-0.4 24,-0.1 23,-0.1 -0.355 47.1-107.2 -69.4 143.4 57.6 41.6 -7.9 75 75 A N - 0 0 9 1,-0.1 3,-0.3 -2,-0.1 -1,-0.1 -0.600 29.4-174.4 -74.9 127.1 57.0 40.6 -4.2 76 76 A E > + 0 0 14 -2,-0.4 3,-1.0 1,-0.2 48,-0.2 0.116 46.1 121.0-109.9 23.2 57.1 43.5 -1.8 77 77 A A G > + 0 0 3 1,-0.3 3,-0.6 44,-0.2 38,-0.4 0.657 64.0 70.7 -61.8 -17.3 56.8 41.5 1.4 78 78 A D G 3 + 0 0 100 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.003 68.9 98.6 -89.7 33.8 60.1 43.0 2.5 79 79 A N G < S- 0 0 29 -3,-1.0 -1,-0.2 2,-0.2 -2,-0.1 0.337 99.0-110.4 -98.6 1.9 58.4 46.3 3.1 80 80 A G S < S+ 0 0 67 -3,-0.6 2,-0.3 1,-0.3 -2,-0.1 0.357 75.0 131.2 89.9 -10.8 58.0 45.8 6.8 81 81 A L - 0 0 30 43,-0.2 43,-0.3 -57,-0.1 34,-0.3 -0.608 46.2-142.6 -78.0 141.0 54.2 45.4 6.8 82 82 A R - 0 0 169 -2,-0.3 2,-1.9 -3,-0.1 29,-0.1 -0.736 18.2-114.4-110.4 155.0 52.9 42.4 8.7 83 83 A N + 0 0 1 -2,-0.3 27,-2.9 27,-0.2 30,-0.1 -0.380 58.6 151.0 -84.4 63.1 50.0 40.0 8.1 84 84 A T > - 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