==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-MAR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 17-NOV-09 2RQS . COMPND 2 MOLECULE: PARVULIN-LIKE PEPTIDYL-PROLYL ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CENARCHAEUM SYMBIOSUM; . AUTHOR I.ZHUKOV,L.JAREMKO,M.JAREMKO,J.W.MUELLER,P.BAYER . 97 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6423.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 68 70.1 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 . 18 18.6 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 1.0 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 . 10 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 16.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 20 20.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 3.1 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 2 0 0 0 1 0 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 . 1 1 0 1 0 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 G 0 0 126 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 78.8 21.6 3.7 11.8 2 2 A P - 0 0 126 0, 0.0 2,-0.1 0, 0.0 0, 0.0 -0.218 360.0 -80.0 -69.9 162.6 21.5 1.3 8.8 3 3 A M S S+ 0 0 200 1,-0.1 0, 0.0 2,-0.0 0, 0.0 -0.409 90.3 93.9 -65.4 134.0 21.4 2.5 5.2 4 4 A G + 0 0 69 -2,-0.1 -1,-0.1 -3,-0.1 2,-0.1 0.452 44.2 164.9 146.8 46.1 17.9 3.6 4.1 5 5 A S + 0 0 109 2,-0.0 -2,-0.0 0, 0.0 0, 0.0 -0.337 45.8 45.7 -80.6 164.8 17.3 7.3 4.5 6 6 A M + 0 0 167 1,-0.1 3,-0.0 -2,-0.1 0, 0.0 0.810 46.8 164.5 68.6 112.9 14.5 9.2 2.9 7 7 A A + 0 0 73 1,-0.0 -1,-0.1 51,-0.0 4,-0.1 -0.093 17.9 143.2-151.1 39.9 11.0 7.7 3.1 8 8 A D + 0 0 128 2,-0.1 53,-0.1 50,-0.1 2,-0.1 0.848 67.2 64.3 -51.1 -36.9 8.6 10.4 2.3 9 9 A K S S- 0 0 112 51,-0.1 2,-0.4 49,-0.1 51,-0.3 -0.311 85.6-119.6 -84.6 171.6 6.5 7.8 0.5 10 10 A I E -A 59 0A 20 49,-3.0 49,-2.7 47,-0.2 2,-0.8 -0.913 13.1-145.6-114.8 138.4 4.7 4.8 1.8 11 11 A K E +A 58 0A 53 -2,-0.4 85,-3.5 47,-0.2 2,-0.2 -0.857 44.6 130.0-108.9 97.8 5.5 1.3 0.7 12 12 A C E -AB 57 95A 3 45,-1.0 44,-0.9 -2,-0.8 45,-0.9 -0.767 42.5-132.0-135.3 179.9 2.4 -0.8 0.7 13 13 A S E -AB 55 94A 0 81,-0.9 81,-1.1 -2,-0.2 2,-0.3 -0.897 15.1-143.2-134.8 162.4 0.4 -3.2 -1.6 14 14 A H E - B 0 93A 22 40,-1.0 2,-0.3 -2,-0.3 79,-0.2 -0.979 9.8-171.0-136.5 148.6 -3.2 -3.5 -2.6 15 15 A I E - B 0 92A 2 77,-0.7 77,-0.7 -2,-0.3 2,-0.4 -0.921 8.8-154.6-130.7 154.1 -5.8 -6.3 -3.4 16 16 A L E + B 0 91A 4 -2,-0.3 29,-3.7 75,-0.2 30,-0.5 -0.996 16.3 164.6-137.3 135.4 -9.3 -6.2 -4.8 17 17 A V E - B 0 90A 2 73,-1.2 73,-0.6 -2,-0.4 6,-0.1 -0.983 30.8-150.1-149.2 134.3 -12.3 -8.5 -4.5 18 18 A K S S+ 0 0 147 -2,-0.3 2,-2.4 1,-0.2 -1,-0.1 0.877 88.6 81.1 -70.2 -35.9 -16.0 -8.1 -5.3 19 19 A K >> - 0 0 135 1,-0.2 3,-2.8 2,-0.1 4,-1.1 -0.479 68.7-169.6 -72.1 79.7 -16.9 -10.5 -2.6 20 20 A Q H 3> S+ 0 0 127 -2,-2.4 4,-1.0 1,-0.3 -1,-0.2 0.727 80.4 66.0 -45.6 -26.3 -16.6 -7.8 0.1 21 21 A G H 3> S+ 0 0 54 1,-0.2 4,-1.0 2,-0.2 -1,-0.3 0.855 98.6 51.2 -68.2 -31.7 -16.9 -10.5 2.7 22 22 A E H X> S+ 0 0 17 -3,-2.8 4,-3.6 1,-0.2 3,-0.7 0.911 98.5 64.6 -69.4 -42.8 -13.6 -12.0 1.6 23 23 A A H 3X S+ 0 0 1 -4,-1.1 4,-1.5 1,-0.3 -1,-0.2 0.855 105.0 47.2 -47.6 -38.3 -11.8 -8.7 1.9 24 24 A L H 3X S+ 0 0 78 -4,-1.0 4,-0.7 -3,-0.2 -1,-0.3 0.814 116.0 45.1 -73.4 -31.9 -12.5 -8.9 5.6 25 25 A A H XX S+ 0 0 53 -4,-1.0 4,-2.9 -3,-0.7 3,-0.9 0.949 108.9 52.5 -76.8 -52.9 -11.3 -12.5 5.7 26 26 A V H 3X S+ 0 0 4 -4,-3.6 4,-4.0 1,-0.3 5,-0.2 0.912 106.0 55.5 -50.1 -46.7 -8.1 -12.1 3.6 27 27 A Q H 3X S+ 0 0 32 -4,-1.5 4,-0.7 -5,-0.4 53,-0.3 0.871 112.6 44.4 -54.1 -36.4 -7.1 -9.2 5.9 28 28 A E H << S+ 0 0 132 -3,-0.9 -2,-0.2 -4,-0.7 -1,-0.2 0.909 120.8 37.3 -72.8 -47.2 -7.5 -11.8 8.7 29 29 A R H ><>S+ 0 0 132 -4,-2.9 3,-1.4 1,-0.2 5,-0.7 0.706 100.7 78.0 -78.9 -23.2 -5.7 -14.6 6.9 30 30 A L H ><5S+ 0 0 3 -4,-4.0 3,-1.2 -5,-0.3 4,-0.2 0.915 95.7 46.3 -52.9 -47.6 -3.1 -12.3 5.3 31 31 A K T 3<5S+ 0 0 99 -4,-0.7 -1,-0.3 1,-0.3 -2,-0.2 0.583 88.3 91.5 -72.0 -9.4 -1.2 -12.1 8.6 32 32 A A T < 5S- 0 0 83 -3,-1.4 -1,-0.3 -4,-0.1 -2,-0.2 0.746 121.8 -81.6 -57.3 -23.2 -1.5 -15.9 8.9 33 33 A G T < 5S+ 0 0 70 -3,-1.2 -2,-0.1 1,-0.4 -3,-0.1 0.214 93.0 125.2 139.4 -12.5 1.8 -16.1 7.0 34 34 A E < - 0 0 43 -5,-0.7 2,-0.4 -4,-0.2 -1,-0.4 -0.390 64.1-108.9 -75.1 153.8 0.8 -15.6 3.4 35 35 A K >> - 0 0 159 1,-0.1 4,-1.4 -2,-0.1 3,-1.0 -0.704 14.7-136.7 -87.6 131.2 2.4 -12.9 1.3 36 36 A F H 3> S+ 0 0 12 -2,-0.4 4,-1.2 1,-0.3 3,-0.2 0.912 106.9 55.2 -48.8 -49.5 0.2 -10.0 0.3 37 37 A G H 3> S+ 0 0 10 1,-0.2 4,-1.0 2,-0.2 -1,-0.3 0.838 100.8 61.3 -54.7 -34.2 1.5 -10.1 -3.2 38 38 A K H X> S+ 0 0 121 -3,-1.0 4,-2.5 1,-0.2 3,-0.9 0.957 100.0 51.6 -57.4 -53.6 0.4 -13.7 -3.4 39 39 A L H 3X>S+ 0 0 1 -4,-1.4 5,-3.2 -3,-0.2 4,-1.8 0.805 97.8 72.1 -53.6 -29.9 -3.2 -12.8 -2.8 40 40 A A H 3<5S+ 0 0 1 -4,-1.2 -1,-0.2 1,-0.2 -2,-0.2 0.942 114.0 21.9 -51.5 -53.7 -2.8 -10.4 -5.7 41 41 A K H <<5S+ 0 0 167 -4,-1.0 -1,-0.2 -3,-0.9 -2,-0.2 0.689 124.8 60.5 -85.8 -23.7 -2.6 -13.1 -8.2 42 42 A E H <5S- 0 0 111 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.2 0.996 133.9 -19.1 -70.2 -68.4 -4.4 -15.6 -6.0 43 43 A L T <5S+ 0 0 31 -4,-1.8 -3,-0.2 -5,-0.0 2,-0.2 0.526 101.1 116.0-119.3 -12.2 -7.9 -14.0 -5.3 44 44 A S < - 0 0 15 -5,-3.2 -27,-0.2 -6,-0.2 10,-0.0 -0.416 43.4-167.2 -63.8 128.8 -7.3 -10.3 -6.2 45 45 A I + 0 0 85 -29,-3.7 -1,-0.2 -2,-0.2 -28,-0.1 0.490 42.2 134.1 -92.9 -5.8 -9.4 -9.3 -9.2 46 46 A D - 0 0 12 -30,-0.5 4,-0.3 -6,-0.1 -30,-0.1 -0.112 60.0-111.1 -46.3 135.5 -7.4 -6.1 -9.6 47 47 A G > - 0 0 46 2,-0.1 3,-3.9 1,-0.1 4,-0.3 0.098 67.2 -40.0 -62.1-178.8 -6.5 -5.5 -13.2 48 48 A G G > S+ 0 0 49 1,-0.3 3,-2.9 2,-0.2 4,-0.4 0.586 129.9 73.6 -11.7 -44.5 -2.9 -5.6 -14.6 49 49 A S G > >S+ 0 0 46 1,-0.3 5,-1.2 2,-0.2 3,-1.1 0.780 88.5 62.2 -51.4 -26.3 -1.7 -3.9 -11.5 50 50 A A G X 5S+ 0 0 11 -3,-3.9 3,-1.6 -4,-0.3 -1,-0.3 0.731 87.0 71.8 -71.6 -22.4 -2.3 -7.3 -9.8 51 51 A K G < 5S+ 0 0 191 -3,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.657 93.6 56.0 -68.1 -14.2 0.3 -8.9 -12.1 52 52 A R G X 5S- 0 0 178 -3,-1.1 3,-1.9 -4,-0.4 -1,-0.3 0.022 124.6-102.9-104.8 24.7 3.0 -7.0 -10.1 53 53 A D T < 5 - 0 0 63 -3,-1.6 3,-0.2 1,-0.3 -3,-0.2 0.736 63.1 -78.2 60.5 24.3 1.8 -8.5 -6.8 54 54 A G T 3 - 0 0 22 -2,-0.3 2,-2.1 -51,-0.3 3,-0.8 -0.543 42.8 -65.6-119.3-174.0 3.2 9.8 -1.7 61 61 A R T 3 S+ 0 0 206 1,-0.2 -52,-0.0 -2,-0.2 9,-0.0 -0.506 124.2 38.9 -75.5 80.0 0.3 12.1 -0.8 62 62 A G T 3 S+ 0 0 71 -2,-2.1 -1,-0.2 3,-0.1 3,-0.1 0.473 92.4 78.2 147.2 36.9 -1.2 12.3 -4.3 63 63 A K S < S+ 0 0 144 -3,-0.8 2,-0.2 1,-0.2 -2,-0.1 0.599 85.7 46.7-130.0 -43.1 -1.0 8.9 -6.0 64 64 A M S S- 0 0 29 -4,-0.5 -1,-0.2 1,-0.2 -2,-0.1 -0.590 96.1 -76.6-103.5 167.5 -3.8 6.7 -4.6 65 65 A V > - 0 0 36 -2,-0.2 4,-3.8 1,-0.1 5,-0.3 -0.078 47.7-105.5 -56.9 160.3 -7.5 7.3 -3.9 66 66 A K H > S+ 0 0 156 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.912 120.2 43.9 -56.5 -48.2 -8.5 9.4 -0.9 67 67 A P H > S+ 0 0 52 0, 0.0 4,-1.4 0, 0.0 -1,-0.2 0.866 120.5 42.1 -66.9 -36.3 -9.8 6.4 1.2 68 68 A F H > S+ 0 0 7 2,-0.2 4,-1.4 1,-0.2 -2,-0.2 0.942 111.5 52.4 -74.9 -51.0 -6.8 4.3 0.2 69 69 A E H X S+ 0 0 28 -4,-3.8 4,-0.8 1,-0.2 -1,-0.2 0.823 108.3 55.6 -54.8 -32.4 -4.1 7.0 0.6 70 70 A D H >< S+ 0 0 89 -4,-1.5 3,-0.7 -5,-0.3 -1,-0.2 0.959 112.7 37.8 -65.7 -53.1 -5.5 7.6 4.1 71 71 A A H >X S+ 0 0 7 -4,-1.4 4,-0.9 1,-0.2 3,-0.5 0.563 103.3 77.2 -75.1 -9.2 -5.1 4.0 5.2 72 72 A A H 3< S+ 0 0 1 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.859 104.8 31.2 -69.0 -36.8 -1.8 3.8 3.3 73 73 A F T << S+ 0 0 90 -4,-0.8 3,-0.2 -3,-0.7 -1,-0.2 0.158 108.3 72.7-107.1 16.8 0.0 5.8 5.9 74 74 A R T <4 S+ 0 0 122 -3,-0.5 2,-0.7 1,-0.2 3,-0.3 0.723 89.8 57.0 -99.8 -28.2 -2.0 4.5 8.9 75 75 A L >< + 0 0 10 -4,-0.9 3,-1.1 1,-0.2 4,-0.5 -0.500 56.2 144.7-103.5 63.6 -0.6 1.0 9.0 76 76 A Q T 3 + 0 0 149 -2,-0.7 -1,-0.2 1,-0.3 -2,-0.1 0.702 64.9 73.3 -70.8 -18.3 3.1 1.8 9.4 77 77 A V T 3 S- 0 0 121 -3,-0.3 -1,-0.3 1,-0.0 -2,-0.1 0.769 116.4-109.5 -65.5 -26.9 3.2 -1.3 11.6 78 78 A G S < S+ 0 0 22 -3,-1.1 2,-0.3 1,-0.2 -2,-0.1 0.898 71.8 123.4 95.0 57.6 2.9 -3.4 8.5 79 79 A E - 0 0 61 -4,-0.5 16,-0.7 14,-0.1 -1,-0.2 -0.840 64.5 -80.1-138.5 175.9 -0.6 -4.9 8.7 80 80 A V B -C 94 0A 4 -53,-0.3 2,-0.2 -2,-0.3 14,-0.2 -0.545 44.7-139.3 -81.3 145.9 -3.8 -5.2 6.7 81 81 A S - 0 0 2 12,-0.8 12,-0.3 -2,-0.2 3,-0.2 -0.628 31.5 -73.8-105.2 164.1 -6.2 -2.2 6.9 82 82 A E - 0 0 97 -2,-0.2 2,-0.6 1,-0.2 -1,-0.2 -0.039 67.6 -77.1 -50.7 153.7 -10.0 -2.0 7.2 83 83 A P - 0 0 40 0, 0.0 2,-0.6 0, 0.0 -1,-0.2 -0.389 54.4-165.7 -59.3 105.5 -12.1 -2.9 4.1 84 84 A V E -D 91 0A 20 7,-1.2 7,-3.9 -2,-0.6 2,-0.7 -0.866 5.2-160.9-101.3 119.2 -11.8 0.2 1.9 85 85 A K E +D 90 0A 153 -2,-0.6 5,-0.3 5,-0.3 2,-0.1 -0.870 19.7 166.7-103.4 112.7 -14.2 0.5 -0.9 86 86 A S - 0 0 10 3,-2.6 3,-0.0 -2,-0.7 0, 0.0 -0.397 58.3 -76.6-109.5-171.7 -13.2 2.9 -3.7 87 87 A E S S+ 0 0 161 1,-0.2 3,-0.1 -2,-0.1 -2,-0.0 0.696 134.0 49.0 -60.3 -18.0 -14.4 3.6 -7.2 88 88 A F S S- 0 0 133 1,-0.3 2,-0.3 -42,-0.0 -1,-0.2 0.848 119.2 -96.9 -89.7 -40.8 -12.5 0.4 -8.1 89 89 A G - 0 0 11 -5,-0.1 -3,-2.6 -73,-0.0 2,-1.1 -0.994 67.5 -14.4 156.7-158.8 -13.9 -1.9 -5.4 90 90 A Y E S-BD 17 85A 53 -73,-0.6 -73,-1.2 -2,-0.3 -5,-0.3 -0.676 71.0-167.9 -82.1 98.1 -13.1 -3.4 -2.0 91 91 A H E -BD 16 84A 12 -7,-3.9 -7,-1.2 -2,-1.1 2,-0.3 -0.307 11.4-159.3 -84.2 170.1 -9.4 -2.6 -1.6 92 92 A V E -B 15 0A 2 -77,-0.7 -77,-0.7 -9,-0.2 2,-0.4 -0.971 2.2-154.9-146.2 153.0 -6.9 -3.9 1.0 93 93 A I E +B 14 0A 1 -12,-0.3 -12,-0.8 -2,-0.3 2,-0.4 -0.938 14.6 170.9-143.1 122.4 -3.6 -2.5 2.2 94 94 A K E -BC 13 80A 44 -81,-1.1 -81,-0.9 -2,-0.4 -14,-0.2 -0.983 37.8-117.6-128.9 116.9 -0.5 -4.3 3.7 95 95 A R E +B 12 0A 90 -16,-0.7 -83,-0.3 -2,-0.4 2,-0.3 -0.276 40.7 165.5 -57.3 134.0 2.7 -2.3 4.2 96 96 A L 0 0 57 -85,-3.5 -39,-0.2 -39,-0.1 -2,-0.0 -0.890 360.0 360.0-154.6 116.5 5.6 -3.6 2.3 97 97 A G 0 0 84 -2,-0.3 -85,-0.1 -39,-0.0 -87,-0.0 -0.168 360.0 360.0-158.1 360.0 8.9 -1.8 1.7