==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 12-MAY-06 2CMT . COMPND 2 MOLECULE: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE E; . SOURCE 2 ORGANISM_SCIENTIFIC: SCHISTOSOMA MANSONI; . AUTHOR L.J.GOURLAY,F.ANGELUCCI,A.BELLELLI,G.BOUMIS,A.E.MIELE, . 164 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7900.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 107 65.2 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 . 52 31.7 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 . 1 0.6 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 . 1 0.6 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 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 18 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 18 11.0 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 1 0 0 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 . 3 0 2 3 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 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 9 A N 0 0 213 0, 0.0 24,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 143.1 23.5 -1.4 -7.0 2 10 A L - 0 0 59 1,-0.1 22,-0.1 22,-0.0 0, 0.0 -0.531 360.0-111.4 -76.0 125.3 22.3 -0.4 -3.5 3 11 A P - 0 0 17 0, 0.0 20,-2.5 0, 0.0 2,-0.5 -0.224 23.8-153.9 -56.1 141.3 18.9 1.4 -3.6 4 12 A R E +AB 22 163A 100 159,-0.5 159,-3.1 18,-0.2 2,-0.3 -0.986 22.7 171.6-118.8 117.3 18.8 5.1 -2.6 5 13 A V E -AB 21 162A 0 16,-2.6 16,-3.1 -2,-0.5 2,-0.3 -0.808 12.2-153.9-126.7 166.3 15.5 6.3 -1.2 6 14 A F E -AB 20 161A 14 155,-2.4 155,-1.6 -2,-0.3 2,-0.4 -0.972 13.6-156.3-143.4 153.1 14.2 9.5 0.4 7 15 A F E -AB 19 160A 0 12,-2.2 12,-3.0 -2,-0.3 2,-0.5 -0.999 13.3-150.9-120.1 131.9 11.7 11.0 2.8 8 16 A D E -AB 18 159A 31 151,-3.2 150,-1.7 -2,-0.4 151,-1.1 -0.922 26.8-150.9 -92.8 126.1 10.7 14.7 2.6 9 17 A I E -AB 17 157A 2 8,-2.8 7,-3.3 -2,-0.5 8,-1.0 -0.841 17.8-168.6-109.6 132.1 9.7 15.6 6.2 10 18 A R E -AB 15 156A 94 146,-2.5 146,-2.8 -2,-0.4 2,-0.6 -0.985 5.6-165.5-115.8 124.8 7.3 18.2 7.4 11 19 A I E > -AB 14 155A 21 3,-2.6 3,-1.7 -2,-0.5 144,-0.2 -0.955 63.0 -49.5-111.1 115.8 7.3 19.0 11.1 12 20 A G T 3 S- 0 0 20 142,-2.8 144,-0.1 -2,-0.6 141,-0.0 -0.387 124.4 -17.5 54.3-126.8 4.2 20.9 12.2 13 21 A N T 3 S+ 0 0 143 -2,-0.1 2,-0.4 -3,-0.1 -1,-0.2 0.065 123.2 82.8 -96.4 24.3 3.8 23.8 9.7 14 22 A G E < S-A 11 0A 29 -3,-1.7 -3,-2.6 0, 0.0 2,-0.4 -0.991 75.9-124.5-135.5 133.2 7.3 23.7 8.3 15 23 A D E -A 10 0A 120 -2,-0.4 -5,-0.3 -5,-0.2 3,-0.1 -0.628 23.9-169.3 -69.0 125.9 9.1 21.7 5.7 16 24 A A E - 0 0 7 -7,-3.3 2,-0.2 -2,-0.4 -6,-0.2 0.663 37.8-110.6 -95.3 -21.2 12.2 20.2 7.5 17 25 A G E -A 9 0A 33 -8,-1.0 -8,-2.8 120,-0.0 2,-0.4 -0.732 42.0 -45.1 120.7-168.4 14.1 18.9 4.5 18 26 A R E -A 8 0A 95 -2,-0.2 2,-0.5 -10,-0.2 119,-0.2 -0.861 32.0-156.9-111.8 132.2 15.0 15.5 2.9 19 27 A I E -A 7 0A 0 -12,-3.0 -12,-2.2 -2,-0.4 2,-0.4 -0.926 14.9-161.3 -99.6 126.9 16.4 12.4 4.5 20 28 A V E -AC 6 133A 3 113,-2.7 112,-2.8 -2,-0.5 113,-1.7 -0.945 8.5-169.0-111.8 134.1 18.3 10.2 2.0 21 29 A M E -AC 5 131A 0 -16,-3.1 -16,-2.6 -2,-0.4 2,-0.5 -0.957 17.0-146.0-128.1 138.1 18.9 6.5 2.9 22 30 A E E -AC 4 130A 79 108,-2.9 108,-2.3 -2,-0.4 2,-0.4 -0.896 20.3-145.7 -99.5 131.7 21.0 3.8 1.4 23 31 A L E - C 0 129A 0 -20,-2.5 2,-1.9 -2,-0.5 106,-0.3 -0.853 10.4-133.9-103.8 132.1 19.5 0.3 1.6 24 32 A R >> + 0 0 73 104,-2.8 4,-2.7 -2,-0.4 3,-1.4 -0.457 41.9 155.4 -87.1 68.4 21.7 -2.7 2.1 25 33 A S T 34 + 0 0 36 -2,-1.9 -1,-0.2 1,-0.3 8,-0.1 0.690 68.4 68.6 -66.2 -19.7 20.2 -5.0 -0.5 26 34 A D T 34 S+ 0 0 89 -3,-0.2 -1,-0.3 2,-0.2 -2,-0.1 0.757 115.4 24.1 -67.4 -26.0 23.6 -6.8 -0.7 27 35 A I T <4 S+ 0 0 40 -3,-1.4 -2,-0.2 1,-0.1 -1,-0.1 0.790 139.9 20.3-107.0 -45.0 23.0 -8.2 2.9 28 36 A V X + 0 0 0 -4,-2.7 4,-2.8 100,-0.2 5,-0.3 -0.627 66.7 166.7-129.7 70.0 19.2 -8.2 3.4 29 37 A P H > S+ 0 0 69 0, 0.0 4,-2.2 0, 0.0 5,-0.1 0.869 77.2 47.4 -57.3 -41.6 17.6 -8.1 -0.1 30 38 A R H > S+ 0 0 117 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.909 115.6 44.2 -66.2 -43.3 14.1 -9.0 0.9 31 39 A T H > S+ 0 0 0 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.888 114.6 49.2 -70.8 -40.5 14.0 -6.4 3.8 32 40 A A H X S+ 0 0 1 -4,-2.8 4,-2.7 1,-0.2 -2,-0.2 0.906 110.3 51.8 -63.0 -42.4 15.6 -3.7 1.6 33 41 A E H X S+ 0 0 58 -4,-2.2 4,-2.7 -5,-0.3 5,-0.2 0.876 106.5 53.5 -64.4 -39.7 13.1 -4.4 -1.2 34 42 A N H X S+ 0 0 0 -4,-1.9 4,-2.1 2,-0.2 -1,-0.2 0.966 113.0 43.2 -56.3 -52.0 10.1 -4.1 1.2 35 43 A F H X S+ 0 0 0 -4,-1.9 4,-1.7 1,-0.2 -2,-0.2 0.905 114.2 50.4 -63.1 -43.2 11.3 -0.7 2.4 36 44 A R H X S+ 0 0 29 -4,-2.7 4,-2.0 1,-0.2 5,-0.2 0.931 111.5 47.7 -60.5 -47.8 12.1 0.5 -1.1 37 45 A A H X>S+ 0 0 1 -4,-2.7 4,-1.8 1,-0.2 5,-0.9 0.847 110.3 52.1 -64.4 -35.7 8.7 -0.5 -2.5 38 46 A L H <5S+ 0 0 1 -4,-2.1 9,-1.9 -5,-0.2 10,-0.5 0.803 108.4 52.8 -70.8 -27.8 7.0 1.2 0.5 39 47 A C H <5S+ 0 0 2 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.904 115.9 37.9 -69.6 -43.2 8.9 4.3 -0.3 40 48 A T H <5S- 0 0 52 -4,-2.0 -2,-0.2 121,-0.2 -1,-0.2 0.729 98.7-137.6 -80.6 -22.8 7.9 4.4 -4.0 41 49 A G T ><5 + 0 0 30 -4,-1.8 3,-2.1 -5,-0.2 -3,-0.2 0.674 50.9 149.3 74.1 19.7 4.3 3.1 -3.2 42 50 A E T 3 < + 0 0 104 -5,-0.9 -4,-0.1 1,-0.3 4,-0.1 0.666 66.4 52.8 -64.8 -19.6 4.6 0.8 -6.2 43 51 A R T 3 S- 0 0 121 2,-0.5 -1,-0.3 -6,-0.5 3,-0.1 0.430 125.9 -95.8 -92.5 -1.0 2.3 -1.8 -4.6 44 52 A G S < S+ 0 0 71 -3,-2.1 2,-0.3 1,-0.3 -2,-0.1 0.475 100.7 58.6 99.9 5.9 -0.5 0.7 -3.9 45 53 A F + 0 0 56 -8,-0.2 -2,-0.5 -4,-0.0 2,-0.3 -0.969 57.9 108.1-155.6 163.6 0.5 1.5 -0.3 46 54 A G S S- 0 0 11 -2,-0.3 -7,-0.2 2,-0.2 -8,-0.1 -0.995 71.7 -34.8 157.5-159.1 3.4 2.8 1.7 47 55 A Y S > S+ 0 0 0 -9,-1.9 3,-2.7 -2,-0.3 110,-0.3 0.521 78.8 124.0 -79.7 -8.5 5.1 5.6 3.6 48 56 A H T 3 S+ 0 0 110 -10,-0.5 -2,-0.2 1,-0.3 110,-0.2 -0.364 91.4 1.9 -59.2 126.5 3.6 8.5 1.7 49 57 A N T 3 S+ 0 0 108 108,-2.9 -1,-0.3 1,-0.3 109,-0.1 0.518 101.4 138.8 67.8 10.9 1.8 10.7 4.3 50 58 A C < - 0 0 6 -3,-2.7 107,-3.4 107,-0.4 -1,-0.3 -0.446 43.1-136.0 -77.4 156.1 2.9 8.3 7.1 51 59 A C B -D 156 0A 28 14,-0.3 13,-1.1 105,-0.2 2,-0.7 -0.653 13.4-118.3-110.3 166.1 4.0 9.8 10.4 52 60 A F E -E 63 0A 3 103,-2.3 103,-0.4 -2,-0.2 11,-0.3 -0.953 30.6-174.4 -97.2 113.6 6.8 9.3 12.9 53 61 A H E + 0 0 35 9,-0.8 98,-0.4 -2,-0.7 2,-0.4 0.564 65.5 40.1 -93.2 -11.2 4.9 8.4 16.0 54 62 A R E +E 62 0A 96 8,-1.6 8,-3.0 96,-0.1 2,-0.4 -0.992 56.6 175.0-138.3 132.3 7.8 8.3 18.4 55 63 A V E -E 61 0A 0 94,-2.0 91,-2.0 -2,-0.4 94,-0.3 -0.928 2.4-179.9-135.8 110.5 10.8 10.6 18.7 56 64 A I E >> -E 60 0A 21 4,-2.9 3,-2.0 -2,-0.4 4,-1.7 -0.939 34.1-121.6-110.1 106.9 13.3 10.1 21.6 57 65 A P T 34 S+ 0 0 44 0, 0.0 82,-0.1 0, 0.0 -2,-0.0 -0.207 91.7 4.4 -51.2 133.0 16.0 12.7 21.3 58 66 A Q T 34 S+ 0 0 125 1,-0.2 81,-0.0 81,-0.1 56,-0.0 0.585 129.5 61.1 67.5 15.5 19.5 11.2 21.1 59 67 A F T <4 S- 0 0 58 -3,-2.0 56,-2.5 1,-0.2 57,-0.6 0.535 105.6 -57.0-128.0 -65.2 18.1 7.7 20.9 60 68 A M E < -EF 56 114A 11 -4,-1.7 -4,-2.9 54,-0.3 2,-0.4 -0.987 28.2-124.0-175.1 165.4 15.9 7.1 17.9 61 69 A C E -EF 55 113A 3 52,-2.0 52,-2.7 -2,-0.3 2,-0.4 -0.993 26.4-158.4-123.0 134.1 12.8 8.1 15.8 62 70 A Q E +EF 54 112A 26 -8,-3.0 -8,-1.6 -2,-0.4 -9,-0.8 -0.912 26.5 130.1-118.4 139.6 10.1 5.5 14.9 63 71 A G E +EF 52 111A 0 48,-2.4 48,-2.1 -2,-0.4 -11,-0.2 -0.816 18.2 107.1-156.3-163.8 7.6 5.6 12.1 64 72 A G + 0 0 0 -13,-1.1 2,-1.5 46,-0.3 3,-0.1 0.464 40.8 132.2 96.0 4.4 6.1 3.6 9.2 65 73 A D > + 0 0 1 -14,-0.5 4,-0.9 1,-0.2 -14,-0.3 -0.642 16.3 156.6 -86.5 83.0 2.7 2.8 10.6 66 74 A F T 4 + 0 0 46 -2,-1.5 -1,-0.2 2,-0.1 -20,-0.1 0.424 67.3 57.7 -86.3 1.0 0.7 3.8 7.5 67 75 A V T 4 S+ 0 0 79 -3,-0.1 -1,-0.1 8,-0.0 -2,-0.1 0.883 128.3 4.0 -94.5 -51.6 -2.3 1.5 8.5 68 76 A K T 4 S- 0 0 132 0, 0.0 -2,-0.1 0, 0.0 -3,-0.1 0.609 82.5-141.3-111.5 -20.9 -3.2 2.8 12.0 69 77 A G S < S+ 0 0 35 -4,-0.9 -3,-0.1 1,-0.1 -4,-0.1 0.487 82.4 80.7 75.0 4.7 -0.9 5.8 12.4 70 78 A D S S- 0 0 96 -7,-0.0 -1,-0.1 -19,-0.0 -4,-0.1 0.287 109.8 -94.8-127.7 8.2 -0.2 5.1 16.1 71 79 A G S S+ 0 0 24 -6,-0.1 -5,-0.1 2,-0.1 -8,-0.0 0.481 104.6 95.3 89.3 4.1 2.5 2.4 16.2 72 80 A T S S+ 0 0 93 -7,-0.1 2,-0.2 0, 0.0 0, 0.0 0.578 83.9 38.3 -97.4 -12.9 0.0 -0.5 16.5 73 81 A G + 0 0 13 2,-0.0 2,-0.2 -8,-0.0 37,-0.2 -0.521 51.4 126.3-129.7-170.1 -0.2 -1.4 12.8 74 82 A G - 0 0 12 -2,-0.2 2,-0.3 -9,-0.2 -9,-0.1 -0.641 28.1-142.9 135.8 165.6 1.5 -1.8 9.5 75 83 A K - 0 0 82 -2,-0.2 5,-0.2 33,-0.0 2,-0.2 -0.975 10.0-132.4-159.4 153.8 2.1 -4.3 6.7 76 84 A S B > -I 79 0B 4 3,-2.3 3,-1.0 -2,-0.3 33,-0.1 -0.528 32.6-107.5-101.5 171.0 4.8 -5.4 4.3 77 85 A I T 3 S+ 0 0 18 1,-0.2 3,-0.1 31,-0.2 -1,-0.1 0.637 121.2 56.4 -69.1 -14.9 4.7 -6.1 0.6 78 86 A Y T 3 S- 0 0 83 1,-0.4 2,-0.3 30,-0.1 -1,-0.2 0.500 125.5 -80.9 -92.9 -8.0 5.0 -9.8 1.5 79 87 A G B < S-I 76 0B 34 -3,-1.0 -3,-2.3 1,-0.1 -1,-0.4 -0.859 74.3 -35.3 133.5-169.4 1.9 -9.8 3.7 80 88 A R S S+ 0 0 193 -2,-0.3 2,-0.3 -5,-0.2 -1,-0.1 0.850 125.3 1.2 -56.8 -38.6 1.0 -8.8 7.2 81 89 A K - 0 0 135 -3,-0.1 2,-0.3 -6,-0.1 27,-0.2 -0.965 62.6-161.0-143.8 161.2 4.4 -10.0 8.5 82 90 A F B -J 107 0C 7 25,-1.6 25,-1.8 -2,-0.3 3,-0.1 -0.976 31.0 -91.1-142.3 160.4 7.6 -11.4 7.2 83 91 A D - 0 0 101 -2,-0.3 2,-0.5 23,-0.2 3,-0.1 -0.182 44.4 -94.8 -68.0 155.5 10.6 -13.3 8.8 84 92 A D - 0 0 24 1,-0.2 -1,-0.1 -53,-0.0 3,-0.1 -0.613 37.1-156.8 -65.5 116.7 13.8 -11.8 10.2 85 93 A E - 0 0 54 -2,-0.5 2,-0.3 1,-0.3 -1,-0.2 0.960 57.6 -47.7 -69.3 -54.4 16.0 -12.1 7.1 86 94 A N - 0 0 29 41,-0.1 -1,-0.3 -3,-0.1 3,-0.2 -0.950 35.8-128.0-166.9 172.3 19.3 -12.1 9.1 87 95 A F + 0 0 86 -2,-0.3 36,-0.1 1,-0.1 38,-0.1 -0.190 65.6 121.3-119.2 40.0 21.1 -10.1 11.8 88 96 A Q + 0 0 136 39,-0.1 2,-0.3 -61,-0.1 -1,-0.1 0.813 59.8 69.1 -76.6 -31.3 24.3 -9.5 9.9 89 97 A L S S- 0 0 32 38,-0.4 38,-0.5 -3,-0.2 2,-0.3 -0.652 75.6-139.7 -92.4 149.6 24.2 -5.7 10.2 90 98 A R - 0 0 155 -2,-0.3 2,-2.0 32,-0.1 3,-0.1 -0.725 22.2-119.3-111.8 153.0 24.6 -3.8 13.5 91 99 A H + 0 0 0 -2,-0.3 27,-1.9 27,-0.2 30,-0.1 -0.538 57.4 155.4 -80.9 69.8 23.1 -0.8 15.2 92 100 A E - 0 0 101 -2,-2.0 2,-0.3 25,-0.2 25,-0.2 0.446 51.4 -45.8 -90.7 -3.2 26.5 0.7 15.1 93 101 A G S > S- 0 0 10 23,-0.4 3,-1.5 -3,-0.1 23,-0.3 -0.992 88.0 -7.5 165.3-168.5 25.8 4.5 15.2 94 102 A F T 3 S+ 0 0 49 -2,-0.3 21,-0.3 21,-0.3 -2,-0.1 -0.210 115.8 17.9 -56.2 134.1 23.8 7.5 14.0 95 103 A G T 3 S+ 0 0 1 19,-3.5 36,-2.5 1,-0.3 -1,-0.2 0.355 77.3 151.8 93.7 -4.2 21.4 7.0 11.0 96 104 A V E < -G 130 0A 3 -3,-1.5 18,-2.7 34,-0.2 2,-0.5 -0.401 36.8-142.4 -64.1 132.7 21.1 3.2 11.1 97 105 A L E +GH 129 113A 0 32,-2.6 31,-2.4 16,-0.2 32,-1.2 -0.861 28.5 168.2-100.2 128.8 17.8 2.0 9.7 98 106 A S E -GH 127 112A 0 14,-2.3 14,-2.7 -2,-0.5 2,-0.4 -0.967 34.7-105.2-144.0 154.1 16.2 -1.0 11.4 99 107 A M E - 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