==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE/INHIBITOR 13-NOV-12 4HY7 . COMPND 2 MOLECULE: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: TRITICUM AESTIVUM; . AUTHOR S.S.SEKHON,D.G.JEONG,E.J.WOO,P.SINGH,A.PAREEK,T.-S.YOON . 181 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7885.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 113 62.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 51 28.2 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 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 1.1 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 . 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 . 14 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 21 11.6 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 . 4 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 2 A A 0 0 133 0, 0.0 3,-0.0 0, 0.0 24,-0.0 0.000 360.0 360.0 360.0 152.9 -12.5 -21.2 7.0 2 3 A N - 0 0 20 23,-0.1 22,-0.1 1,-0.1 0, 0.0 -0.674 360.0-110.6 -74.7 129.6 -12.0 -17.5 6.8 3 4 A P - 0 0 12 0, 0.0 20,-2.8 0, 0.0 2,-0.4 -0.254 24.0-149.5 -55.0 148.1 -10.4 -16.3 10.0 4 5 A R E +A 22 0A 96 166,-0.4 166,-2.7 18,-0.2 2,-0.3 -0.993 18.5 179.3-118.6 134.6 -12.3 -14.2 12.5 5 6 A V E -AB 21 169A 0 16,-2.3 16,-2.8 -2,-0.4 2,-0.3 -0.847 9.1-150.7-127.2 162.3 -10.4 -11.6 14.6 6 7 A F E -AB 20 168A 23 162,-2.4 162,-1.6 -2,-0.3 2,-0.4 -0.967 12.5-157.5-137.2 154.0 -11.5 -9.2 17.3 7 8 A F E -AB 19 167A 0 12,-2.2 12,-2.8 -2,-0.3 2,-0.6 -1.000 11.0-153.4-120.6 129.0 -10.7 -5.8 18.8 8 9 A D E -AB 18 166A 43 158,-3.0 158,-1.7 -2,-0.4 157,-1.5 -0.920 31.3-157.2 -93.9 116.6 -12.0 -4.9 22.4 9 10 A M E -AB 17 164A 4 8,-2.9 7,-3.0 -2,-0.6 8,-0.7 -0.638 19.9-167.1-103.4 151.0 -12.1 -1.2 22.2 10 11 A T E -AB 15 163A 22 153,-2.3 153,-2.3 -2,-0.3 2,-0.5 -0.964 7.2-157.7-126.6 152.6 -12.0 1.6 24.7 11 12 A V E > S-AB 14 162A 35 3,-2.4 3,-2.4 -2,-0.3 151,-0.2 -0.997 87.0 -10.5-127.4 115.2 -12.8 5.3 24.1 12 13 A G T 3 S- 0 0 48 149,-2.7 150,-0.1 -2,-0.5 -1,-0.1 0.785 131.5 -57.6 61.8 28.0 -11.2 7.7 26.7 13 14 A G T 3 S+ 0 0 60 148,-0.5 -1,-0.3 1,-0.3 149,-0.1 0.232 113.8 119.7 87.1 -10.0 -10.4 4.5 28.7 14 15 A A E < S-A 11 0A 56 -3,-2.4 -3,-2.4 1,-0.1 -1,-0.3 -0.700 74.1-103.5 -93.2 131.9 -14.0 3.4 28.9 15 16 A P E +A 10 0A 118 0, 0.0 -5,-0.3 0, 0.0 -1,-0.1 -0.283 37.1 178.7 -50.9 135.0 -15.0 0.0 27.3 16 17 A A E - 0 0 31 -7,-3.0 2,-0.2 1,-0.4 -6,-0.2 0.392 43.2-100.6-119.6 -3.9 -16.8 0.5 24.0 17 18 A G E -A 9 0A 37 -8,-0.7 -8,-2.9 2,-0.0 2,-0.5 -0.507 43.3 -57.3 106.5 176.6 -17.4 -3.0 22.9 18 19 A R E -A 8 0A 101 -10,-0.2 2,-0.5 -2,-0.2 -10,-0.2 -0.876 30.3-157.0-106.7 132.3 -16.0 -5.6 20.6 19 20 A I E -A 7 0A 0 -12,-2.8 -12,-2.2 -2,-0.5 2,-0.5 -0.917 13.0-163.7-100.1 127.4 -15.5 -5.4 16.8 20 21 A V E -AC 6 140A 19 120,-2.9 119,-2.7 -2,-0.5 120,-1.6 -0.950 6.4-166.3-112.3 132.3 -15.3 -8.8 15.1 21 22 A M E -AC 5 138A 0 -16,-2.8 -16,-2.3 -2,-0.5 2,-0.5 -0.955 15.2-145.4-121.5 130.7 -13.8 -9.0 11.5 22 23 A E E -AC 4 137A 34 115,-2.6 115,-2.2 -2,-0.4 2,-0.5 -0.870 21.2-146.1 -87.3 133.1 -14.0 -11.7 9.0 23 24 A L E - C 0 136A 0 -20,-2.8 2,-2.4 -2,-0.5 113,-0.3 -0.874 12.6-128.6-106.9 131.7 -10.8 -11.9 6.9 24 25 A Y >> + 0 0 18 111,-2.8 4,-2.7 -2,-0.5 3,-1.2 -0.363 45.2 154.4 -81.1 64.8 -10.9 -12.9 3.2 25 26 A K T 34 S+ 0 0 115 -2,-2.4 -1,-0.2 1,-0.3 8,-0.1 0.844 70.8 64.5 -58.3 -30.9 -8.3 -15.6 3.4 26 27 A D T 34 S+ 0 0 121 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.804 117.3 23.2 -58.1 -32.6 -10.1 -17.2 0.4 27 28 A A T <4 S+ 0 0 24 -3,-1.2 -2,-0.2 1,-0.1 -1,-0.2 0.774 137.3 18.5-110.8 -40.0 -9.3 -14.1 -1.8 28 29 A V X + 0 0 0 -4,-2.7 4,-2.5 107,-0.1 3,-0.2 -0.541 65.3 165.7-141.6 68.9 -6.2 -12.3 -0.4 29 30 A P H > S+ 0 0 63 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.832 72.8 53.3 -64.0 -38.5 -4.3 -14.7 1.8 30 31 A R H > S+ 0 0 125 2,-0.2 4,-1.6 1,-0.2 5,-0.1 0.908 113.2 43.4 -66.3 -37.4 -1.0 -12.8 2.2 31 32 A T H > S+ 0 0 0 -3,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.908 115.1 49.9 -70.6 -42.4 -2.8 -9.6 3.3 32 33 A V H X S+ 0 0 3 -4,-2.5 4,-3.1 2,-0.2 5,-0.2 0.908 106.8 55.4 -62.2 -42.8 -5.0 -11.5 5.6 33 34 A E H X S+ 0 0 58 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.899 106.8 50.4 -61.0 -42.2 -2.1 -13.4 7.1 34 35 A N H X S+ 0 0 0 -4,-1.6 4,-2.0 2,-0.2 -1,-0.2 0.954 114.0 43.4 -55.6 -55.4 -0.4 -10.2 8.0 35 36 A F H X S+ 0 0 0 -4,-2.0 4,-1.6 2,-0.2 -2,-0.2 0.920 113.6 51.3 -61.2 -45.2 -3.5 -8.7 9.7 36 37 A R H X S+ 0 0 25 -4,-3.1 4,-1.3 1,-0.2 3,-0.4 0.935 112.1 46.7 -56.2 -49.3 -4.3 -12.0 11.5 37 38 A A H X>S+ 0 0 1 -4,-2.5 4,-2.1 1,-0.2 5,-0.7 0.817 107.5 56.2 -63.7 -33.8 -0.8 -12.3 12.9 38 39 A L H <5S+ 0 0 0 -4,-2.0 16,-2.6 1,-0.2 17,-0.4 0.765 104.9 54.7 -71.4 -23.0 -0.8 -8.6 14.0 39 40 A C H <5S+ 0 0 0 -4,-1.6 -2,-0.2 -3,-0.4 -1,-0.2 0.846 115.8 37.0 -74.0 -28.5 -4.0 -9.4 16.0 40 41 A T H <5S- 0 0 42 -4,-1.3 -2,-0.2 128,-0.2 -1,-0.1 0.723 94.5-138.7 -94.7 -19.3 -2.2 -12.3 17.9 41 42 A G T ><5 + 0 0 20 -4,-2.1 3,-1.4 11,-0.3 11,-0.3 0.541 57.9 136.9 75.1 7.1 1.2 -10.7 18.2 42 43 A E T 3 < + 0 0 102 -5,-0.7 -4,-0.1 1,-0.3 11,-0.1 0.665 52.3 67.1 -66.3 -25.5 2.7 -14.2 17.4 43 44 A K T 3 S- 0 0 108 9,-0.4 2,-0.5 -6,-0.4 -1,-0.3 0.513 95.7-134.2 -83.2 -1.1 5.5 -13.1 15.0 44 45 A G < - 0 0 36 -3,-1.4 8,-2.9 8,-0.2 2,-0.3 -0.768 52.0 -9.1 101.0-126.4 7.6 -11.2 17.6 45 46 A V B -I 51 0B 89 -2,-0.5 2,-0.1 6,-0.3 5,-0.0 -0.854 57.7-137.9-121.5 145.3 9.1 -7.8 17.0 46 47 A G > - 0 0 16 4,-2.3 3,-1.9 -2,-0.3 38,-0.1 -0.282 42.5 -84.7 -85.6-174.5 9.4 -5.6 13.9 47 48 A K T 3 S+ 0 0 159 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.786 128.8 62.4 -59.8 -29.1 12.2 -3.5 12.6 48 49 A S T 3 S- 0 0 48 2,-0.2 -1,-0.3 1,-0.1 34,-0.0 0.559 112.4-121.5 -66.9 -19.2 10.9 -0.8 14.9 49 50 A G S < S+ 0 0 51 -3,-1.9 -2,-0.1 1,-0.3 -1,-0.1 0.414 76.9 120.7 82.6 1.8 11.7 -3.0 17.9 50 51 A K S S- 0 0 97 1,-0.1 -4,-2.3 -5,-0.0 -1,-0.3 -0.660 77.0 -90.6 -85.4 150.2 8.0 -2.8 18.8 51 52 A P B -I 45 0B 77 0, 0.0 2,-2.0 0, 0.0 -6,-0.3 -0.316 33.7-118.6 -55.4 137.6 5.9 -6.0 19.1 52 53 A L S S+ 0 0 9 -8,-2.9 -9,-0.4 -11,-0.3 2,-0.3 -0.614 79.4 114.0 -73.4 77.1 4.1 -6.9 15.8 53 54 A H - 0 0 43 -2,-2.0 -14,-0.2 -13,-0.1 -15,-0.1 -0.975 66.2-146.8-160.0 131.7 0.8 -6.5 17.6 54 55 A Y > + 0 0 0 -16,-2.6 3,-2.4 -2,-0.3 110,-0.3 0.626 64.0 119.5 -75.0 -14.1 -2.2 -4.2 17.5 55 56 A K T 3 S+ 0 0 111 -17,-0.4 110,-0.2 1,-0.3 3,-0.1 -0.340 83.3 9.9 -63.7 126.8 -2.8 -4.5 21.2 56 57 A G T 3 S+ 0 0 52 108,-3.4 -1,-0.3 1,-0.3 109,-0.1 0.290 100.2 122.8 91.1 -11.0 -2.6 -1.1 22.8 57 58 A S < - 0 0 10 -3,-2.4 107,-3.1 107,-0.3 -1,-0.3 -0.347 50.7-133.9 -81.2 170.0 -2.5 0.8 19.5 58 59 A A B -D 163 0A 21 14,-0.3 2,-1.0 105,-0.2 13,-0.7 -0.731 19.3-111.4-124.4 159.3 -5.1 3.5 18.7 59 60 A F + 0 0 4 103,-2.5 103,-0.4 -2,-0.3 11,-0.3 -0.868 41.6 178.5 -82.2 99.6 -7.3 4.6 15.9 60 61 A H + 0 0 41 -2,-1.0 2,-0.4 9,-0.4 98,-0.3 0.638 62.7 40.4 -85.7 -15.0 -5.4 7.8 15.2 61 62 A R E +E 69 0A 20 8,-1.6 8,-2.8 96,-0.1 2,-0.4 -0.931 62.8 167.4-141.3 112.9 -7.4 9.3 12.3 62 63 A V E -E 68 0A 0 94,-2.2 91,-2.0 -2,-0.4 94,-0.4 -0.987 8.6-175.3-131.9 122.5 -11.3 9.1 12.4 63 64 A I E >> -E 67 0A 11 4,-2.6 3,-1.4 -2,-0.4 4,-1.1 -0.948 26.1-124.1-126.8 112.6 -13.3 11.1 9.9 64 65 A P T 34 S+ 0 0 44 0, 0.0 86,-0.1 0, 0.0 82,-0.0 -0.200 96.2 19.5 -56.4 140.4 -17.1 11.0 10.2 65 66 A D T 34 S+ 0 0 111 1,-0.1 58,-0.1 57,-0.1 56,-0.0 0.755 128.7 52.6 68.8 26.4 -18.9 10.0 7.0 66 67 A F T <4 S- 0 0 0 -3,-1.4 56,-2.7 1,-0.1 57,-0.9 0.314 101.6 -54.1-144.4 -79.8 -15.7 8.3 5.8 67 68 A M E < -EF 63 121A 0 -4,-1.1 -4,-2.6 54,-0.3 2,-0.5 -0.976 30.7-114.6-165.8 163.4 -13.7 5.8 7.7 68 69 A C E -EF 62 120A 2 52,-2.1 52,-2.4 -2,-0.3 2,-0.4 -0.989 33.2-161.9-107.7 128.7 -11.8 4.9 10.9 69 70 A Q E +EF 61 119A 0 -8,-2.8 -8,-1.6 -2,-0.5 -9,-0.4 -0.895 23.8 135.2-117.4 134.5 -8.0 4.4 10.5 70 71 A G E + F 0 118A 0 48,-2.4 48,-1.9 -2,-0.4 -11,-0.2 -0.723 20.4 101.9-150.6-163.3 -5.7 2.7 12.9 71 72 A G + 0 0 0 -13,-0.7 2,-1.7 46,-0.3 3,-0.1 0.406 40.8 131.7 95.1 3.4 -2.8 0.2 13.1 72 73 A D > + 0 0 4 -14,-0.5 4,-1.3 1,-0.2 -14,-0.3 -0.618 18.6 158.8 -88.7 81.5 0.2 2.5 13.6 73 74 A F T 4 + 0 0 25 -2,-1.7 -1,-0.2 1,-0.2 -20,-0.0 0.446 67.4 53.7 -82.6 -1.6 1.7 0.6 16.5 74 75 A T T 4 S+ 0 0 28 -3,-0.1 -1,-0.2 -24,-0.1 -2,-0.1 0.754 129.2 5.6-101.6 -30.5 5.2 2.0 15.9 75 76 A R T 4 S- 0 0 165 0, 0.0 -2,-0.1 0, 0.0 4,-0.1 0.474 81.9-139.3-130.9 -13.4 4.6 5.8 15.9 76 77 A G S < S+ 0 0 47 -4,-1.3 -3,-0.1 1,-0.1 -4,-0.1 0.523 84.3 74.6 76.7 2.1 0.9 6.2 16.8 77 78 A N S S- 0 0 91 -7,-0.0 101,-0.1 -16,-0.0 -1,-0.1 0.365 113.3 -88.2-136.6 6.6 0.3 9.0 14.3 78 79 A G S S+ 0 0 0 99,-0.1 101,-0.1 -6,-0.1 39,-0.1 0.195 107.3 93.7 100.6 -12.9 0.2 7.6 10.8 79 80 A T S S+ 0 0 54 99,-0.1 98,-0.1 -7,-0.1 2,-0.1 0.579 85.4 42.2 -91.5 0.9 3.9 7.9 10.1 80 81 A G + 0 0 14 98,-0.0 37,-0.2 2,-0.0 36,-0.2 -0.066 54.4 118.0-122.2-147.8 4.8 4.3 11.2 81 82 A G - 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