==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 06-MAR-12 4E1Q . 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,T.S.YOON . 170 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7480.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 107 62.9 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 . 51 30.0 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 . 2 1.2 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 . 12 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 9.4 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 . 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 . 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 0 129 0, 0.0 3,-0.0 0, 0.0 24,-0.0 0.000 360.0 360.0 360.0 147.2 -12.4 21.1 -7.8 2 3 A N - 0 0 22 23,-0.1 22,-0.1 1,-0.1 0, 0.0 -0.715 360.0-113.3 -72.7 126.0 -12.1 17.3 -7.3 3 4 A P - 0 0 12 0, 0.0 20,-2.7 0, 0.0 2,-0.4 -0.264 22.3-148.8 -58.6 147.2 -10.5 15.9 -10.4 4 5 A R E +A 22 0A 97 166,-0.4 166,-2.8 18,-0.2 2,-0.3 -0.992 20.4 178.9-114.7 130.0 -12.5 13.6 -12.7 5 6 A V E -AB 21 169A 0 16,-2.4 16,-2.9 -2,-0.4 2,-0.3 -0.840 9.4-150.6-125.8 163.6 -10.5 11.0 -14.5 6 7 A F E -AB 20 168A 20 162,-2.4 162,-1.6 -2,-0.3 2,-0.4 -0.965 12.3-157.4-138.0 152.0 -11.5 8.2 -16.9 7 8 A F E -AB 19 167A 0 12,-2.2 12,-2.7 -2,-0.3 2,-0.7 -1.000 11.4-153.1-120.5 128.2 -10.6 4.7 -18.2 8 9 A D E -AB 18 166A 40 158,-3.0 157,-1.6 -2,-0.4 158,-1.5 -0.919 30.4-154.3 -94.5 115.3 -11.8 3.5 -21.6 9 10 A M E -AB 17 164A 4 8,-2.8 7,-2.9 -2,-0.7 8,-0.8 -0.629 19.2-166.6 -99.2 146.6 -11.9 -0.2 -21.0 10 11 A T E -AB 15 163A 22 153,-2.3 153,-2.3 5,-0.3 2,-0.4 -0.964 3.9-163.1-122.2 149.9 -11.6 -3.2 -23.3 11 12 A V E > S-AB 14 162A 22 3,-2.6 3,-1.7 -2,-0.4 151,-0.2 -0.993 85.0 -8.9-129.0 120.8 -12.4 -6.8 -22.4 12 13 A G T 3 S- 0 0 48 149,-2.4 150,-0.1 -2,-0.4 -1,-0.1 0.804 131.2 -59.2 58.9 28.0 -10.9 -9.4 -24.8 13 14 A G T 3 S+ 0 0 59 148,-0.5 -1,-0.3 1,-0.3 149,-0.1 0.212 115.2 113.5 88.9 -14.8 -10.0 -6.5 -27.0 14 15 A A E < S-A 11 0A 55 -3,-1.7 -3,-2.6 1,-0.1 -1,-0.3 -0.730 78.4 -99.3 -93.7 136.4 -13.6 -5.3 -27.4 15 16 A P E -A 10 0A 116 0, 0.0 -5,-0.3 0, 0.0 -1,-0.1 -0.266 35.8-179.5 -52.3 134.4 -14.7 -1.9 -26.0 16 17 A A E - 0 0 16 -7,-2.9 -6,-0.2 1,-0.4 2,-0.2 0.375 47.3 -99.2-116.0 -3.5 -16.5 -2.4 -22.6 17 18 A G E -A 9 0A 34 -8,-0.8 -8,-2.8 130,-0.0 2,-0.4 -0.492 43.3 -57.5 110.8 178.9 -17.2 1.3 -21.9 18 19 A R E -A 8 0A 101 -10,-0.2 2,-0.5 -2,-0.2 126,-0.2 -0.852 31.5-157.1-107.4 132.7 -15.9 4.2 -19.9 19 20 A I E -A 7 0A 0 -12,-2.7 -12,-2.2 -2,-0.4 2,-0.5 -0.943 11.8-163.2-101.5 125.7 -15.4 4.4 -16.1 20 21 A V E -AC 6 140A 2 120,-2.3 119,-2.8 -2,-0.5 120,-1.7 -0.951 7.1-167.3-111.6 131.3 -15.3 7.9 -14.7 21 22 A M E -AC 5 138A 0 -16,-2.9 -16,-2.4 -2,-0.5 2,-0.5 -0.961 15.8-146.0-120.3 133.3 -13.9 8.4 -11.3 22 23 A E E -AC 4 137A 38 115,-2.7 115,-2.2 -2,-0.4 2,-0.5 -0.864 21.4-146.4 -90.7 132.5 -14.1 11.4 -9.0 23 24 A L E - C 0 136A 0 -20,-2.7 2,-2.3 -2,-0.5 3,-0.3 -0.878 12.9-129.1-106.6 132.1 -10.9 11.8 -6.9 24 25 A Y >> + 0 0 19 111,-2.8 4,-2.8 -2,-0.5 3,-0.8 -0.378 44.4 155.8 -80.7 64.0 -11.0 13.2 -3.4 25 26 A K T 34 S+ 0 0 109 -2,-2.3 -1,-0.2 1,-0.2 8,-0.1 0.841 70.7 62.1 -57.3 -35.0 -8.3 15.8 -3.8 26 27 A D T 34 S+ 0 0 114 -3,-0.3 -1,-0.2 2,-0.2 -2,-0.1 0.872 116.5 26.5 -57.7 -39.6 -10.0 17.7 -0.9 27 28 A A T <4 S+ 0 0 14 -3,-0.8 -2,-0.2 1,-0.2 -1,-0.2 0.848 137.6 18.8 -96.8 -41.7 -9.3 14.9 1.6 28 29 A V X + 0 0 1 -4,-2.8 4,-2.5 107,-0.1 5,-0.2 -0.574 66.5 164.9-133.7 68.0 -6.3 13.0 0.3 29 30 A P H > S+ 0 0 58 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.831 74.0 52.2 -60.9 -36.1 -4.4 15.3 -2.1 30 31 A R H > S+ 0 0 118 2,-0.2 4,-1.7 1,-0.2 5,-0.1 0.914 113.4 43.5 -68.7 -40.9 -1.1 13.4 -2.2 31 32 A T H > S+ 0 0 0 2,-0.2 4,-2.0 -3,-0.2 -1,-0.2 0.903 116.0 49.3 -68.4 -41.4 -2.8 10.1 -3.1 32 33 A V H X S+ 0 0 2 -4,-2.5 4,-3.1 2,-0.2 5,-0.2 0.905 106.8 54.6 -63.5 -42.6 -5.1 11.8 -5.6 33 34 A E H X S+ 0 0 58 -4,-2.6 4,-2.5 1,-0.2 5,-0.2 0.895 107.3 51.4 -63.5 -38.9 -2.2 13.6 -7.3 34 35 A N H X S+ 0 0 0 -4,-1.7 4,-2.0 2,-0.2 -1,-0.2 0.965 114.1 42.6 -57.2 -53.4 -0.4 10.3 -7.8 35 36 A F H X S+ 0 0 0 -4,-2.0 4,-1.6 2,-0.2 -2,-0.2 0.917 114.3 51.0 -62.8 -43.7 -3.5 8.7 -9.4 36 37 A R H X S+ 0 0 25 -4,-3.1 4,-1.7 1,-0.2 3,-0.4 0.938 111.6 46.8 -58.7 -50.4 -4.4 11.8 -11.5 37 38 A A H X>S+ 0 0 0 -4,-2.5 4,-2.1 1,-0.2 5,-0.5 0.835 109.3 54.5 -62.7 -34.6 -0.9 12.1 -12.9 38 39 A L H <5S+ 0 0 0 -4,-2.0 16,-2.5 -5,-0.2 17,-0.4 0.787 106.9 52.8 -70.7 -25.9 -0.8 8.3 -13.7 39 40 A C H <5S+ 0 0 0 -4,-1.6 -2,-0.2 -3,-0.4 -1,-0.2 0.872 116.8 36.8 -72.4 -38.2 -4.0 8.8 -15.6 40 41 A T H <5S- 0 0 42 -4,-1.7 -2,-0.2 128,-0.2 -1,-0.2 0.751 93.7-141.0 -85.0 -24.4 -2.6 11.6 -17.8 41 42 A G T ><5 + 0 0 17 -4,-2.1 3,-1.9 11,-0.2 11,-0.2 0.551 53.4 141.8 74.9 8.8 1.0 10.2 -18.1 42 43 A E T 3 < + 0 0 105 -5,-0.5 -4,-0.1 1,-0.3 11,-0.1 0.658 55.8 65.1 -63.4 -21.0 2.3 13.8 -17.7 43 44 A K T 3 S- 0 0 109 -6,-0.4 2,-0.4 9,-0.4 -1,-0.3 0.623 92.9-147.1 -78.2 -11.4 5.3 12.9 -15.6 44 45 A G < + 0 0 34 -3,-1.9 8,-3.2 8,-0.3 2,-0.4 -0.686 52.7 2.6 88.0-133.1 7.0 10.9 -18.3 45 46 A V B -I 51 0B 96 -2,-0.4 2,-0.0 6,-0.3 5,-0.0 -0.764 68.2-136.4-102.5 135.9 9.1 7.8 -17.6 46 47 A G > - 0 0 10 4,-2.9 3,-2.1 -2,-0.4 38,-0.1 -0.239 33.7 -97.3 -80.0 174.7 9.7 6.5 -14.1 47 48 A K T 3 S+ 0 0 166 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.805 124.6 65.8 -58.9 -28.4 12.9 5.3 -12.4 48 49 A S T 3 S- 0 0 47 2,-0.2 -1,-0.3 1,-0.1 33,-0.0 0.527 115.9-116.1 -70.0 -11.4 11.6 1.8 -13.4 49 50 A G S < S+ 0 0 53 -3,-2.1 -2,-0.1 1,-0.3 -1,-0.1 0.406 81.4 108.6 89.3 -2.0 12.0 2.7 -17.1 50 51 A K S S- 0 0 82 1,-0.1 -4,-2.9 -6,-0.0 -1,-0.3 -0.790 81.3 -93.5-103.8 149.8 8.3 2.5 -17.9 51 52 A P B -I 45 0B 78 0, 0.0 2,-1.9 0, 0.0 -6,-0.3 -0.362 33.8-122.9 -56.4 136.2 5.9 5.4 -18.6 52 53 A L S S+ 0 0 11 -8,-3.2 -9,-0.4 -11,-0.2 2,-0.3 -0.625 77.5 112.3 -77.8 78.3 4.2 6.6 -15.4 53 54 A H - 0 0 45 -2,-1.9 -14,-0.2 -13,-0.1 -15,-0.1 -0.974 66.9-145.7-160.7 133.1 0.9 6.0 -17.1 54 55 A Y > + 0 0 0 -16,-2.5 3,-2.3 -2,-0.3 110,-0.3 0.643 64.0 119.8 -77.6 -15.1 -2.0 3.6 -16.7 55 56 A K T 3 S+ 0 0 111 -17,-0.4 110,-0.2 1,-0.3 3,-0.1 -0.318 83.1 10.0 -60.5 125.9 -2.6 3.5 -20.5 56 57 A G T 3 S+ 0 0 53 108,-3.4 -1,-0.3 1,-0.3 109,-0.1 0.291 99.1 124.5 89.3 -8.8 -2.3 0.0 -21.8 57 58 A S < - 0 0 11 -3,-2.3 107,-3.0 107,-0.3 -1,-0.3 -0.376 51.4-131.0 -80.5 165.0 -2.1 -1.6 -18.4 58 59 A A B -D 163 0A 24 14,-0.3 2,-1.0 105,-0.2 13,-0.6 -0.718 16.3-114.8-115.3 160.5 -4.5 -4.4 -17.3 59 60 A F + 0 0 3 103,-2.5 103,-0.4 -2,-0.3 11,-0.3 -0.856 40.0 177.8 -88.3 102.6 -6.7 -5.3 -14.4 60 61 A H + 0 0 40 -2,-1.0 2,-0.4 9,-0.3 98,-0.3 0.592 61.5 44.8 -89.5 -12.8 -4.8 -8.4 -13.4 61 62 A R E +E 69 0A 97 8,-1.6 8,-3.2 96,-0.1 2,-0.4 -0.927 62.0 165.6-138.3 109.9 -6.8 -9.4 -10.3 62 63 A V E -E 68 0A 0 94,-2.5 91,-2.1 -2,-0.4 94,-0.3 -0.983 9.1-176.5-130.6 120.3 -10.6 -9.5 -10.4 63 64 A I E >> -E 67 0A 23 4,-2.7 4,-1.4 -2,-0.4 3,-1.3 -0.958 27.5-124.6-121.2 113.6 -12.7 -11.2 -7.8 64 65 A P T 34 S+ 0 0 45 0, 0.0 86,-0.0 0, 0.0 82,-0.0 -0.230 95.0 17.2 -57.4 143.4 -16.5 -11.3 -8.2 65 66 A D T 34 S+ 0 0 124 1,-0.2 56,-0.0 57,-0.1 58,-0.0 0.698 130.1 52.5 65.5 22.7 -18.5 -9.9 -5.3 66 67 A F T <4 S- 0 0 41 -3,-1.3 56,-2.7 1,-0.1 57,-0.9 0.296 103.5 -48.7-143.1 -79.8 -15.4 -8.2 -4.0 67 68 A M E < -EF 63 121A 3 -4,-1.4 -4,-2.7 54,-0.3 2,-0.5 -0.990 29.0-122.2-164.9 164.6 -13.2 -5.9 -6.2 68 69 A C E -EF 62 120A 1 52,-2.1 52,-2.5 -2,-0.3 2,-0.4 -0.992 31.6-162.7-118.4 126.1 -11.3 -5.3 -9.5 69 70 A Q E +EF 61 119A 18 -8,-3.2 -8,-1.6 -2,-0.5 -9,-0.3 -0.898 22.4 136.8-117.3 136.1 -7.6 -4.5 -9.1 70 71 A G E + F 0 118A 0 48,-2.2 48,-1.9 -2,-0.4 -11,-0.2 -0.729 20.8 104.6-147.4-162.8 -5.2 -2.9 -11.6 71 72 A G + 0 0 0 -13,-0.6 2,-1.5 46,-0.3 -12,-0.1 0.402 41.4 129.9 100.0 -1.6 -2.4 -0.4 -11.9 72 73 A D > + 0 0 3 -14,-0.5 4,-0.8 1,-0.2 -14,-0.3 -0.638 18.4 158.3 -87.6 86.5 0.7 -2.6 -12.3 73 74 A F T 4 + 0 0 27 -2,-1.5 -1,-0.2 1,-0.2 -20,-0.0 0.379 68.2 53.1 -90.9 3.7 2.2 -1.0 -15.3 74 75 A T T 4 S+ 0 0 19 -3,-0.1 -1,-0.2 -24,-0.1 -2,-0.1 0.750 131.0 4.5-103.8 -31.3 5.8 -2.3 -14.6 75 76 A R T 4 S- 0 0 152 0, 0.0 -2,-0.1 0, 0.0 -3,-0.1 0.562 80.2-142.4-127.2 -22.8 5.2 -6.1 -14.2 76 77 A G S < S+ 0 0 42 -4,-0.8 -3,-0.1 1,-0.1 -4,-0.1 0.611 82.2 78.5 71.7 14.0 1.5 -6.6 -15.0 77 78 A N S S- 0 0 99 -7,-0.0 -1,-0.1 -16,-0.0 -4,-0.1 0.361 112.3 -88.4-136.3 3.3 1.0 -9.2 -12.3 78 79 A G S S+ 0 0 29 -6,-0.1 39,-0.1 -17,-0.0 -8,-0.0 0.284 109.3 89.3 104.0 -9.5 0.7 -7.4 -8.9 79 80 A T S S+ 0 0 106 -7,-0.1 2,-0.1 0, 0.0 0, 0.0 0.559 85.5 50.5 -93.7 -8.9 4.4 -7.3 -8.1 80 81 A G + 0 0 8 2,-0.0 36,-0.3 -8,-0.0 37,-0.2 -0.129 49.2 116.7-114.8-155.4 5.1 -4.0 -9.8 81 82 A G - 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0 0 45 -2,-0.6 2,-0.3 1,-0.3 -1,-0.2 0.972 57.0 -30.0 -71.5 -58.1 -2.0 9.6 3.8 93 94 A K - 0 0 103 41,-0.1 -1,-0.3 -65,-0.1 3,-0.2 -0.972 36.1-147.1-157.9 154.4 -5.2 9.4 5.7 94 95 A F + 0 0 78 -2,-0.3 36,-0.1 1,-0.1 38,-0.1 -0.074 60.3 122.4-113.7 32.7 -7.9 6.8 6.4 95 96 A V + 0 0 93 -68,-0.1 2,-0.3 39,-0.1 -1,-0.1 0.844 64.1 62.4 -67.8 -32.9 -10.8 9.3 6.7 96 97 A H S S- 0 0 64 38,-0.3 38,-0.5 -3,-0.2 34,-0.3 -0.683 73.8-155.0 -94.9 149.5 -12.8 7.7 3.9 97 98 A K - 0 0 120 -2,-0.3 2,-1.8 32,-0.1 3,-0.2 -0.717 31.3 -99.5-121.4 168.6 -14.1 4.2 4.2 98 99 A H + 0 0 0 27,-0.2 27,-1.7 -2,-0.2 30,-0.1 -0.538 63.5 147.6 -88.3 74.1 -15.1 1.3 1.8 99 100 A T + 0 0 82 -2,-1.8 -1,-0.2 25,-0.2 27,-0.1 0.605 54.0 4.5 -93.1 -15.4 -18.8 2.1 2.1 100 101 A K S > S- 0 0 89 23,-0.2 3,-1.6 -3,-0.2 23,-0.2 -0.984 86.6 -66.9-162.7 163.8 -20.3 1.2 -1.3 101 102 A P T 3 S+ 0 0 65 0, 0.0 21,-0.2 0, 0.0 41,-0.1 -0.368 114.5 36.2 -59.4 140.2 -19.8 -0.2 -4.7 102 103 A G T 3 S+ 0 0 0 19,-3.3 36,-2.6 1,-0.3 20,-0.1 0.323 75.7 148.6 98.9 -6.6 -17.5 1.9 -6.8 103 104 A I E < -G 137 0A 4 -3,-1.6 18,-2.6 34,-0.2 2,-0.5 -0.407 38.4-144.7 -60.7 135.0 -15.1 3.0 -4.0 104 105 A L E +GH 136 120A 0 32,-2.6 31,-2.4 16,-0.2 32,-1.3 -0.916 29.4 163.7-109.3 125.2 -11.6 3.6 -5.3 105 106 A S E -GH 134 119A 0 14,-2.5 14,-2.8 -2,-0.5 2,-0.5 -0.926 38.3 -96.9-144.7 157.3 -8.8 2.6 -3.0 106 107 A M E - 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