==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 12-MAR-09 2KGJ . COMPND 2 MOLECULE: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE D; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR U.WEININGER,R.P.JAKOB . 102 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6329.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 76 74.5 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 . 26 25.5 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 . 14 13.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 22 21.6 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+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 2 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 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 . 0 0 0 0 1 1 0 0 1 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 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 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 T 0 0 203 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 104.0 -16.2 17.2 -1.3 2 2 A Q - 0 0 90 100,-0.1 2,-0.3 0, 0.0 100,-0.0 -0.921 360.0 -78.6-145.7 168.4 -14.9 14.0 -2.8 3 3 A P - 0 0 56 0, 0.0 2,-0.1 0, 0.0 55,-0.1 -0.522 37.5-131.4 -79.6 133.6 -13.0 10.8 -1.7 4 4 A Q - 0 0 74 -2,-0.3 53,-3.8 91,-0.1 2,-0.3 -0.333 25.3-131.5 -70.7 160.1 -9.3 10.8 -1.1 5 5 A R E -AB 56 94A 70 89,-2.3 89,-2.4 51,-0.3 2,-0.4 -0.896 16.4-163.9-122.6 151.2 -7.3 8.0 -2.7 6 6 A T E -AB 55 93A 0 49,-2.8 49,-2.6 -2,-0.3 2,-0.7 -0.996 13.8-142.6-135.2 136.0 -4.7 5.6 -1.3 7 7 A R E -AB 54 92A 67 85,-2.2 84,-2.4 -2,-0.4 85,-1.0 -0.881 25.9-175.0-100.8 111.4 -2.2 3.4 -3.2 8 8 A Y E -AB 53 90A 0 45,-1.1 44,-2.0 -2,-0.7 45,-0.7 -0.838 15.6-157.6-106.8 141.1 -1.8 0.1 -1.4 9 9 A S E +AB 51 89A 0 80,-3.0 80,-3.1 -2,-0.4 2,-0.3 -0.979 21.8 174.3-112.8 131.9 0.6 -2.7 -2.2 10 10 A I E - B 0 88A 16 40,-2.1 2,-0.3 -2,-0.5 78,-0.2 -0.992 12.5-175.9-142.6 141.6 -0.4 -6.1 -0.9 11 11 A I E - B 0 87A 0 76,-1.7 76,-3.2 -2,-0.3 2,-0.5 -0.997 20.3-132.1-140.4 144.9 0.9 -9.7 -1.2 12 12 A Q E - B 0 86A 78 -2,-0.3 29,-2.2 74,-0.2 30,-0.4 -0.841 20.7-164.1-103.4 129.0 -0.3 -13.0 0.0 13 13 A T E - B 0 85A 1 72,-3.3 72,-1.5 -2,-0.5 27,-0.1 -0.755 25.1-127.8-109.0 156.2 2.0 -15.4 1.7 14 14 A K S S- 0 0 150 -2,-0.3 2,-0.2 70,-0.2 -1,-0.1 0.944 86.9 -3.4 -65.6 -49.1 1.6 -19.2 2.5 15 15 A T S > S- 0 0 72 69,-0.1 4,-2.0 70,-0.1 3,-0.2 -0.798 76.7 -96.6-137.0 175.6 2.3 -18.9 6.2 16 16 A E H > S+ 0 0 97 -2,-0.2 4,-3.3 1,-0.2 5,-0.2 0.845 123.5 62.7 -63.4 -31.3 3.4 -16.5 8.9 17 17 A D H > S+ 0 0 118 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.914 104.2 45.6 -56.6 -45.7 6.8 -17.8 8.2 18 18 A E H > S+ 0 0 40 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.904 111.9 51.7 -65.5 -43.0 6.6 -16.5 4.7 19 19 A A H X S+ 0 0 0 -4,-2.0 4,-3.4 1,-0.2 5,-0.3 0.926 108.8 50.5 -59.8 -47.4 5.3 -13.2 5.9 20 20 A K H X S+ 0 0 89 -4,-3.3 4,-2.2 1,-0.2 -1,-0.2 0.884 109.4 51.5 -56.6 -40.9 8.2 -12.9 8.4 21 21 A A H X S+ 0 0 57 -4,-2.0 4,-1.2 -5,-0.2 -1,-0.2 0.881 114.0 44.5 -63.9 -37.5 10.6 -13.6 5.5 22 22 A V H X S+ 0 0 7 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.939 115.8 44.6 -71.6 -48.2 8.9 -10.8 3.5 23 23 A L H X S+ 0 0 29 -4,-3.4 4,-1.2 1,-0.2 -2,-0.2 0.793 106.6 61.6 -70.7 -27.9 8.7 -8.3 6.3 24 24 A D H X S+ 0 0 87 -4,-2.2 4,-0.5 -5,-0.3 -1,-0.2 0.923 108.8 42.5 -61.8 -43.6 12.3 -9.1 7.4 25 25 A E H >X>S+ 0 0 105 -4,-1.2 3,-1.3 1,-0.2 4,-0.9 0.929 115.4 47.3 -69.7 -46.2 13.5 -7.9 4.0 26 26 A L H 3<5S+ 0 0 2 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.647 96.7 74.4 -73.0 -13.9 11.3 -4.9 3.8 27 27 A N H 3<5S+ 0 0 104 -4,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.789 97.1 48.2 -66.6 -28.2 12.3 -4.0 7.4 28 28 A K H <<5S- 0 0 142 -3,-1.3 -1,-0.2 -4,-0.5 -2,-0.2 0.803 112.1-138.5 -74.9 -32.2 15.6 -2.9 5.8 29 29 A G T <5 + 0 0 47 -4,-0.9 -3,-0.2 2,-0.1 3,-0.1 0.831 60.1 126.1 84.1 36.1 13.3 -1.1 3.4 30 30 A G S + 0 0 81 -6,-0.1 4,-0.5 1,-0.1 -1,-0.3 -0.955 44.5 171.9-140.3 122.6 12.4 -3.2 -2.2 32 32 A F H > S+ 0 0 7 -2,-0.4 4,-2.2 2,-0.2 3,-0.2 0.803 85.2 63.8 -84.5 -38.1 8.9 -4.4 -1.5 33 33 A A H > S+ 0 0 23 1,-0.2 4,-1.7 2,-0.2 16,-0.2 0.866 100.4 52.9 -54.6 -38.4 8.1 -4.9 -5.1 34 34 A A H > S+ 0 0 33 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.916 108.9 48.3 -64.8 -42.8 10.8 -7.6 -5.3 35 35 A L H X>S+ 0 0 16 -4,-0.5 4,-1.4 1,-0.2 5,-0.8 0.858 108.3 57.8 -64.1 -36.4 9.3 -9.5 -2.4 36 36 A A H <5S+ 0 0 0 -4,-2.2 4,-0.3 1,-0.2 6,-0.2 0.886 108.1 42.5 -63.3 -43.8 5.9 -9.2 -4.0 37 37 A K H <5S+ 0 0 97 -4,-1.7 -1,-0.2 9,-0.2 -2,-0.2 0.810 114.0 50.4 -77.5 -30.2 6.8 -10.9 -7.2 38 38 A E H <5S+ 0 0 163 -4,-1.5 -2,-0.2 -5,-0.2 -3,-0.1 0.979 125.0 8.2 -79.4 -57.8 8.8 -13.8 -5.8 39 39 A K T <5S+ 0 0 85 -4,-1.4 -3,-0.1 -21,-0.1 -25,-0.1 0.784 98.4 105.8 -99.3 -26.4 6.8 -15.5 -3.0 40 40 A S > < - 0 0 5 -5,-0.8 3,-0.8 -4,-0.3 -27,-0.2 -0.206 55.6-154.6 -67.7 137.6 3.4 -13.9 -3.1 41 41 A A T 3 S+ 0 0 47 -29,-2.2 3,-0.5 1,-0.2 -1,-0.2 0.372 90.6 82.6 -82.3 1.0 0.4 -15.8 -4.5 42 42 A D T >> + 0 0 24 -30,-0.4 3,-3.9 -6,-0.2 4,-1.5 0.606 54.0 116.9 -69.9 -14.9 -0.8 -12.2 -5.3 43 43 A I H <> + 0 0 61 -3,-0.8 4,-1.6 1,-0.3 -1,-0.2 0.509 54.6 76.3 -54.6 -14.7 1.3 -12.2 -8.4 44 44 A I H 34 S+ 0 0 139 -3,-0.5 -1,-0.3 1,-0.2 -2,-0.1 0.891 126.9 8.2 -51.2 -37.9 -1.8 -11.8 -10.7 45 45 A S H X4 S+ 0 0 46 -3,-3.9 3,-2.6 -35,-0.1 5,-0.4 0.666 121.7 74.2-109.9 -32.9 -1.5 -8.3 -9.3 46 46 A A H >X S+ 0 0 0 -4,-1.5 3,-2.3 1,-0.3 4,-1.5 0.760 80.0 74.7 -54.6 -29.3 1.9 -8.6 -7.5 47 47 A R T 3< S+ 0 0 196 -4,-1.6 -1,-0.3 1,-0.3 -3,-0.1 0.682 84.9 67.3 -59.3 -15.1 3.7 -8.6 -10.9 48 48 A N T <4 S- 0 0 107 -3,-2.6 -1,-0.3 3,-0.2 3,-0.2 0.284 138.6 -84.3 -83.7 9.6 2.8 -4.8 -10.9 49 49 A G T <4 S- 0 0 11 -3,-2.3 -2,-0.2 -16,-0.2 -3,-0.2 0.723 79.3 -59.8 91.1 26.2 5.3 -4.6 -8.0 50 50 A G S < S+ 0 0 0 -4,-1.5 -40,-2.1 -5,-0.4 2,-0.5 0.318 100.8 141.8 83.6 -8.1 2.8 -5.6 -5.4 51 51 A D E -A 9 0A 20 -42,-0.3 -1,-0.3 -5,-0.3 -42,-0.2 -0.549 32.5-176.6 -73.3 116.2 0.7 -2.6 -6.4 52 52 A M E - 0 0 80 -44,-2.0 2,-0.2 -2,-0.5 -1,-0.2 0.664 51.7-108.8 -82.2 -19.4 -3.0 -3.4 -6.4 53 53 A G E -A 8 0A 21 -45,-0.7 -45,-1.1 -5,-0.1 2,-0.7 -0.569 46.6 -42.0 118.2 177.0 -3.7 0.1 -7.7 54 54 A W E -A 7 0A 97 -47,-0.2 2,-0.3 -2,-0.2 -47,-0.2 -0.741 56.8-168.5 -84.4 114.7 -5.2 3.3 -6.4 55 55 A L E -A 6 0A 20 -49,-2.6 -49,-2.8 -2,-0.7 2,-0.3 -0.695 19.7-120.2 -98.0 155.7 -8.3 2.7 -4.3 56 56 A E E > -A 5 0A 69 -2,-0.3 3,-1.8 -51,-0.2 4,-0.3 -0.729 35.4 -97.8 -96.6 145.3 -10.7 5.4 -3.2 57 57 A D T 3 S+ 0 0 49 -53,-3.8 -1,-0.1 -2,-0.3 -52,-0.0 -0.349 108.9 20.1 -65.1 141.2 -11.3 6.1 0.5 58 58 A A T 3 S+ 0 0 88 3,-0.1 -1,-0.3 -55,-0.1 -2,-0.0 0.530 108.8 80.6 72.1 9.2 -14.4 4.4 1.9 59 59 A T < + 0 0 85 -3,-1.8 -2,-0.2 2,-0.1 -1,-0.1 0.320 67.6 118.1-110.5 -0.1 -14.4 2.0 -1.0 60 60 A I - 0 0 13 -4,-0.3 2,-0.1 1,-0.1 -3,-0.0 -0.455 69.4-119.4 -71.6 129.9 -11.8 -0.0 0.8 61 61 A P >> - 0 0 69 0, 0.0 4,-1.3 0, 0.0 3,-1.1 -0.388 27.3-110.9 -65.0 148.9 -12.7 -3.6 1.8 62 62 A D H 3> S+ 0 0 102 1,-0.3 4,-1.2 2,-0.2 5,-0.1 0.720 113.7 70.5 -56.4 -25.2 -12.6 -4.4 5.5 63 63 A E H 34 S+ 0 0 94 1,-0.2 3,-0.4 2,-0.2 -1,-0.3 0.945 107.8 33.7 -57.2 -49.7 -9.6 -6.6 5.0 64 64 A L H X> S+ 0 0 6 -3,-1.1 3,-1.1 1,-0.2 4,-0.5 0.648 105.8 72.8 -83.4 -15.3 -7.4 -3.5 4.2 65 65 A K H >< S+ 0 0 110 -4,-1.3 3,-0.6 1,-0.2 -1,-0.2 0.844 97.3 51.3 -61.5 -32.0 -9.4 -1.4 6.7 66 66 A N T 3< S+ 0 0 131 -4,-1.2 -1,-0.2 -3,-0.4 -2,-0.2 0.501 88.2 83.7 -83.5 -5.4 -7.6 -3.5 9.4 67 67 A A T <4 S- 0 0 15 -3,-1.1 -1,-0.2 -5,-0.1 -2,-0.2 0.820 79.6-153.6 -69.1 -32.0 -4.2 -2.8 7.8 68 68 A G << + 0 0 49 -3,-0.6 2,-1.3 -4,-0.5 3,-0.3 0.662 39.3 148.0 70.2 17.7 -4.0 0.5 9.6 69 69 A L + 0 0 5 -5,-0.4 -1,-0.2 1,-0.2 -2,-0.1 -0.650 10.6 128.9 -91.7 84.5 -1.8 2.0 6.9 70 70 A K + 0 0 97 -2,-1.3 2,-0.6 -3,-0.1 -1,-0.2 0.652 54.0 79.5-102.7 -22.8 -2.6 5.7 6.8 71 71 A E S > S- 0 0 139 -3,-0.3 3,-1.8 1,-0.0 19,-0.2 -0.790 86.6-120.4 -94.1 120.2 1.0 7.1 7.1 72 72 A K T 3 S+ 0 0 122 -2,-0.6 3,-0.1 1,-0.3 19,-0.1 -0.265 95.6 29.7 -66.4 130.2 2.9 7.0 3.8 73 73 A G T 3 S+ 0 0 56 17,-0.6 2,-0.5 1,-0.4 -1,-0.3 0.209 84.3 131.8 107.3 -12.5 6.0 4.9 3.9 74 74 A Q < + 0 0 79 -3,-1.8 16,-1.6 15,-0.0 -1,-0.4 -0.620 30.2 166.8 -78.2 122.3 4.7 2.6 6.5 75 75 A L E +C 89 0A 56 -2,-0.5 14,-0.2 14,-0.2 -52,-0.0 -0.828 37.8 66.6-133.0 169.6 5.3 -1.0 5.5 76 76 A S E + 0 0 40 12,-0.6 2,-0.7 -2,-0.3 -1,-0.1 0.921 53.1 161.9 78.0 53.2 5.2 -4.5 7.2 77 77 A G E -C 88 0A 11 11,-1.5 11,-2.6 -3,-0.1 2,-0.7 -0.916 21.2-162.5-101.1 108.8 1.5 -4.7 7.9 78 78 A V E -C 87 0A 56 -2,-0.7 2,-0.7 9,-0.2 9,-0.2 -0.832 1.2-161.6 -99.2 113.7 0.7 -8.3 8.4 79 79 A I E -C 86 0A 20 7,-3.1 7,-2.1 -2,-0.7 2,-0.7 -0.850 13.6-140.2 -98.9 115.3 -3.0 -9.1 8.1 80 80 A K E +C 85 0A 159 -2,-0.7 2,-0.3 5,-0.2 5,-0.2 -0.648 33.5 162.2 -81.2 113.7 -3.9 -12.4 9.8 81 81 A S E > -C 84 0A 34 3,-1.6 3,-0.5 -2,-0.7 -2,-0.0 -0.874 48.1-125.2-125.8 160.8 -6.4 -14.3 7.7 82 82 A S T 3 S+ 0 0 126 -2,-0.3 3,-0.1 1,-0.2 -1,-0.1 0.773 113.5 56.9 -74.4 -26.3 -7.5 -18.0 7.7 83 83 A V T 3 S- 0 0 108 1,-0.3 2,-0.3 -3,-0.0 -1,-0.2 0.585 128.5 -77.9 -79.7 -10.1 -6.6 -18.1 4.0 84 84 A G E < - C 0 81A 7 -3,-0.5 -3,-1.6 2,-0.0 2,-0.5 -0.942 62.2 -49.2 143.2-164.0 -3.1 -17.0 4.7 85 85 A F E -BC 13 80A 29 -72,-1.5 -72,-3.3 -2,-0.3 2,-0.4 -0.925 41.5-154.7-116.4 129.5 -1.2 -13.9 5.6 86 86 A L E -BC 12 79A 16 -7,-2.1 -7,-3.1 -2,-0.5 2,-0.6 -0.842 4.6-151.1-103.9 135.1 -1.4 -10.7 3.7 87 87 A I E -BC 11 78A 0 -76,-3.2 -76,-1.7 -2,-0.4 2,-0.4 -0.926 14.0-163.7-107.6 121.4 1.4 -8.1 3.6 88 88 A V E -BC 10 77A 0 -11,-2.6 -11,-1.5 -2,-0.6 -12,-0.6 -0.852 8.3-178.7-110.5 137.5 0.3 -4.5 3.1 89 89 A R E -BC 9 75A 47 -80,-3.1 -80,-3.0 -2,-0.4 2,-0.8 -0.987 26.3-126.5-132.1 144.6 2.5 -1.6 2.1 90 90 A L E +B 8 0A 4 -16,-1.6 -17,-0.6 -2,-0.4 -82,-0.2 -0.816 27.4 172.4 -93.2 110.5 1.8 2.1 1.6 91 91 A D E - 0 0 36 -84,-2.4 2,-0.3 -2,-0.8 -1,-0.2 0.951 63.8 -26.1 -79.1 -54.3 2.9 3.3 -1.8 92 92 A D E -B 7 0A 39 -85,-1.0 -85,-2.2 -20,-0.1 2,-0.4 -0.978 48.9-137.4-156.2 165.9 1.4 6.8 -1.7 93 93 A I E -B 6 0A 50 -2,-0.3 2,-0.4 -87,-0.2 -87,-0.2 -0.998 18.8-177.9-130.8 129.0 -1.4 9.0 -0.2 94 94 A Q E -B 5 0A 10 -89,-2.4 -89,-2.3 -2,-0.4 2,-1.2 -0.993 25.9-146.6-130.3 131.8 -3.4 11.5 -2.1 95 95 A A - 0 0 73 -2,-0.4 2,-2.7 -91,-0.2 -91,-0.1 -0.376 58.9 -96.4 -88.7 54.3 -6.1 13.8 -0.8 96 96 A A S S+ 0 0 8 -2,-1.2 5,-0.1 1,-0.2 -1,-0.1 -0.372 122.0 60.5 72.0 -66.5 -8.0 13.6 -4.1 97 97 A H S > S+ 0 0 95 -2,-2.7 2,-1.1 2,-0.1 3,-0.7 0.767 75.8 107.8 -63.2 -27.1 -6.7 16.8 -5.6 98 98 A H T 3 + 0 0 126 1,-0.2 -2,-0.2 3,-0.1 -1,-0.1 -0.368 67.8 49.5 -68.7 95.3 -3.1 15.6 -5.6 99 99 A H T 3 S- 0 0 158 -2,-1.1 -1,-0.2 -5,-0.0 -2,-0.1 -0.221 128.9 -46.4-179.8 -65.0 -2.2 14.8 -9.2 100 100 A H S < S- 0 0 166 -3,-0.7 2,-0.2 0, 0.0 -3,-0.1 0.253 113.9 -20.0-149.0 -59.7 -3.1 17.8 -11.4 101 101 A H 0 0 136 -5,-0.1 -3,-0.1 -3,-0.1 -4,-0.1 -0.742 360.0 360.0-163.0 114.2 -6.6 18.9 -10.5 102 102 A H 0 0 89 -2,-0.2 -5,-0.1 -5,-0.1 -100,-0.1 -0.966 360.0 360.0-125.1 360.0 -9.3 17.0 -8.7