==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 02-SEP-99 1CZF . COMPND 2 MOLECULE: POLYGALACTURONASE II; . SOURCE 2 ORGANISM_SCIENTIFIC: ASPERGILLUS NIGER; . AUTHOR Y.VAN SANTEN,K.H.KALK,B.W.DIJKSTRA . 670 2 8 8 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24924.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 553 82.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 336 50.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.9 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 . 2 0.3 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 . 105 15.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 15 2.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 8 16 11 9 3 0 0 0 2 1 2 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 2 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 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 28 A D 0 0 125 0, 0.0 18,-2.0 0, 0.0 19,-1.8 0.000 360.0 360.0 360.0 158.4 14.4 -0.2 -20.0 2 29 A S E -a 20 0A 105 17,-0.2 2,-0.4 16,-0.2 19,-0.2 -0.796 360.0-175.7 -87.6 124.6 17.5 1.4 -21.5 3 30 A a E -a 21 0A 23 17,-3.0 19,-2.8 -2,-0.6 2,-0.4 -0.962 19.5-164.9-126.1 145.8 16.2 4.1 -23.9 4 31 A T E -a 22 0A 92 -2,-0.4 2,-0.4 17,-0.2 19,-0.2 -0.998 12.3-166.3-128.8 124.7 18.0 6.4 -26.2 5 32 A F E -a 23 0A 22 17,-3.1 19,-2.3 -2,-0.4 21,-0.1 -0.938 20.2-178.7-116.2 136.8 16.1 9.3 -27.6 6 33 A T S S+ 0 0 95 -2,-0.4 21,-0.4 17,-0.2 2,-0.3 0.331 75.0 49.5-110.3 1.0 17.2 11.5 -30.5 7 34 A T S > S- 0 0 64 19,-0.2 4,-1.7 1,-0.1 5,-0.1 -0.981 76.1-130.6-137.2 152.4 14.2 13.8 -30.3 8 35 A A H > S+ 0 0 5 19,-0.4 4,-2.4 -2,-0.3 5,-0.2 0.870 109.2 56.1 -68.2 -36.4 12.6 15.7 -27.4 9 36 A A H > S+ 0 0 74 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.920 107.0 47.7 -64.1 -42.3 9.2 14.4 -28.4 10 37 A A H > S+ 0 0 38 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.900 110.9 52.4 -65.6 -40.0 10.3 10.8 -28.2 11 38 A A H X S+ 0 0 0 -4,-1.7 4,-2.0 2,-0.2 -2,-0.2 0.925 110.3 47.5 -60.9 -45.4 11.9 11.4 -24.8 12 39 A K H < S+ 0 0 119 -4,-2.4 4,-0.3 1,-0.2 -2,-0.2 0.921 114.9 46.4 -62.4 -44.0 8.7 12.9 -23.5 13 40 A A H < S+ 0 0 90 -4,-2.3 -2,-0.2 -5,-0.2 3,-0.2 0.902 124.3 29.2 -66.9 -41.3 6.6 10.1 -24.8 14 41 A G H >< S+ 0 0 27 -4,-2.8 3,-0.9 -5,-0.2 4,-0.3 0.567 86.3 101.2-102.6 -4.5 8.8 7.2 -23.6 15 42 A K G >< S+ 0 0 22 -4,-2.0 3,-1.9 1,-0.2 25,-0.3 0.794 72.5 64.4 -48.4 -44.2 10.6 8.4 -20.5 16 43 A A G 3 S+ 0 0 57 -4,-0.3 -1,-0.2 1,-0.3 24,-0.1 0.860 103.0 47.3 -53.4 -41.4 8.4 6.7 -17.8 17 44 A K G < S+ 0 0 172 -3,-0.9 2,-0.5 22,-0.0 -1,-0.3 0.444 94.7 100.6 -81.6 1.7 9.3 3.2 -18.9 18 45 A a < + 0 0 2 -3,-1.9 22,-0.3 -4,-0.3 -16,-0.2 -0.793 41.9 178.3 -98.9 123.8 13.0 4.1 -19.0 19 46 A S S S+ 0 0 62 -18,-2.0 25,-2.3 -2,-0.5 2,-0.4 0.655 89.6 30.6 -87.0 -22.2 15.4 3.1 -16.2 20 47 A T E S-ab 2 44A 26 -19,-1.8 -17,-3.0 23,-0.2 2,-0.5 -0.992 72.8-169.6-137.4 127.4 18.2 4.8 -18.3 21 48 A I E -ab 3 45A 0 23,-3.0 25,-3.3 -2,-0.4 2,-0.6 -0.975 1.5-168.4-121.6 113.4 17.5 7.7 -20.6 22 49 A T E -ab 4 46A 14 -19,-2.8 -17,-3.1 -2,-0.5 2,-0.9 -0.916 8.3-156.5-103.7 120.5 20.2 8.6 -23.0 23 50 A L E -ab 5 47A 0 23,-3.2 25,-3.0 -2,-0.6 2,-0.8 -0.859 14.5-163.7 -99.5 98.8 19.5 12.0 -24.7 24 51 A N E - b 0 48A 46 -19,-2.3 25,-0.2 -2,-0.9 23,-0.1 -0.764 58.8 -41.7 -96.2 110.7 21.5 11.9 -27.9 25 52 A N S S- 0 0 80 23,-2.5 2,-0.3 -2,-0.8 -1,-0.2 0.836 79.1-175.3 45.6 46.1 22.1 15.1 -29.7 26 53 A I - 0 0 0 22,-0.3 26,-2.5 -3,-0.2 2,-0.7 -0.526 19.5-158.2 -76.7 129.7 18.6 16.4 -29.2 27 54 A E E -c 52 0B 106 -21,-0.4 -19,-0.4 -2,-0.3 26,-0.3 -0.958 20.6-140.6-105.9 107.5 17.6 19.6 -30.9 28 55 A V E -c 53 0B 1 24,-3.2 26,-2.9 -2,-0.7 3,-0.1 -0.608 23.7-110.6 -73.3 126.0 14.7 20.8 -28.9 29 56 A P > - 0 0 57 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 -0.160 46.9 -77.3 -55.7 150.7 12.0 22.3 -31.1 30 57 A A T 3 S+ 0 0 30 1,-0.3 25,-0.2 25,-0.1 3,-0.1 -0.140 115.2 5.1 -51.7 135.4 11.3 26.1 -30.9 31 58 A G T 3 S+ 0 0 24 23,-0.5 2,-0.3 1,-0.2 -1,-0.3 0.699 106.7 119.3 61.1 25.7 9.3 27.2 -27.9 32 59 A T < - 0 0 61 -3,-1.7 2,-0.3 22,-0.2 -1,-0.2 -0.901 58.9-132.1-125.2 148.3 9.3 23.7 -26.5 33 60 A T - 0 0 32 -2,-0.3 2,-1.5 27,-0.1 30,-0.2 -0.762 22.5-123.6 -96.8 139.5 10.7 22.2 -23.3 34 61 A L E -c 63 0A 0 28,-2.7 30,-2.2 -2,-0.3 2,-1.1 -0.784 42.8-149.0 -80.0 96.1 12.8 19.0 -23.3 35 62 A D E +c 64 0A 34 -2,-1.5 30,-0.2 28,-0.2 28,-0.1 -0.668 42.7 151.3 -82.8 96.5 10.2 17.6 -20.9 36 63 A L E +c 65 0A 0 28,-2.9 30,-1.6 -2,-1.1 3,-0.5 -0.183 32.4 130.8-112.5 33.0 11.8 15.1 -18.5 37 64 A T + 0 0 43 28,-0.3 30,-0.1 1,-0.2 69,-0.1 -0.449 59.0 32.7 -80.6 162.6 9.3 15.7 -15.7 38 65 A G S S+ 0 0 52 1,-0.2 29,-0.2 -2,-0.1 -1,-0.2 0.817 78.8 176.2 61.9 33.6 7.6 12.8 -14.0 39 66 A L - 0 0 8 27,-2.7 29,-0.5 -3,-0.5 -1,-0.2 -0.382 36.8-103.7 -69.2 147.5 10.6 10.5 -14.3 40 67 A T > - 0 0 70 -25,-0.3 3,-1.8 -22,-0.3 -1,-0.1 -0.463 50.2 -88.1 -70.5 141.8 10.3 7.1 -12.7 41 68 A S T 3 S+ 0 0 70 1,-0.2 28,-0.2 -2,-0.1 -1,-0.1 -0.204 112.4 21.9 -52.2 137.9 12.2 6.8 -9.4 42 69 A G T 3 S+ 0 0 41 26,-1.5 -1,-0.2 27,-0.3 28,-0.2 0.431 84.5 153.4 84.5 0.9 15.8 5.7 -9.9 43 70 A T < - 0 0 1 -3,-1.8 28,-2.2 25,-0.4 2,-0.5 -0.380 35.7-145.8 -67.3 137.8 16.0 6.7 -13.6 44 71 A K E -bd 20 71A 119 -25,-2.3 -23,-3.0 26,-0.2 2,-0.5 -0.902 12.6-163.5-102.7 131.2 19.5 7.6 -14.9 45 72 A V E -bd 21 72A 0 26,-3.0 28,-2.9 -2,-0.5 2,-0.5 -0.982 5.0-170.8-118.3 128.4 19.5 10.4 -17.5 46 73 A I E -bd 22 73A 39 -25,-3.3 -23,-3.2 -2,-0.5 2,-0.6 -0.975 14.3-146.5-125.2 122.2 22.6 10.8 -19.6 47 74 A F E -bd 23 74A 0 26,-2.5 28,-3.2 -2,-0.5 2,-0.4 -0.784 23.8-172.6 -85.8 124.0 23.2 13.8 -21.9 48 75 A E E -b 24 0A 64 -25,-3.0 -23,-2.5 -2,-0.6 -22,-0.3 -0.922 45.6 -17.3-119.4 147.7 25.1 12.7 -25.0 49 76 A G S S- 0 0 25 -2,-0.4 30,-2.4 27,-0.3 2,-0.5 -0.286 110.8 -26.6 62.8-146.8 26.5 14.8 -27.8 50 77 A T E -e 79 0A 53 28,-0.2 2,-0.5 30,-0.1 30,-0.2 -0.902 53.3-155.7-110.8 123.8 25.3 18.3 -28.1 51 78 A T E +e 80 0A 0 28,-2.7 30,-2.4 -2,-0.5 2,-0.3 -0.847 23.4 176.5 -94.2 127.8 21.8 19.3 -27.0 52 79 A T E -c 27 0B 48 -26,-2.5 -24,-3.2 -2,-0.5 2,-0.4 -0.807 19.5-143.5-126.5 172.9 20.6 22.4 -28.8 53 80 A F E -c 28 0B 5 28,-0.4 2,-0.1 -2,-0.3 -23,-0.1 -1.000 19.1-121.5-140.5 135.1 17.4 24.4 -28.9 54 81 A Q - 0 0 83 -26,-2.9 -23,-0.5 -2,-0.4 2,-0.3 -0.440 42.6 -96.5 -73.6 153.4 15.6 26.1 -31.8 55 82 A Y + 0 0 87 -25,-0.2 2,-0.3 -2,-0.1 -25,-0.1 -0.502 57.7 137.9 -78.1 134.8 15.1 29.9 -31.5 56 83 A E - 0 0 88 -2,-0.3 2,-0.9 2,-0.1 -25,-0.2 -0.896 53.4-114.2-168.8 137.9 11.9 31.4 -30.2 57 84 A E + 0 0 98 -2,-0.3 2,-0.3 41,-0.1 41,-0.2 -0.741 66.5 121.6 -79.2 106.9 11.2 34.3 -27.9 58 85 A W S S- 0 0 46 -2,-0.9 -2,-0.1 39,-0.7 -27,-0.1 -0.964 70.3-104.9-158.3 171.8 9.5 32.6 -24.9 59 86 A A + 0 0 66 -2,-0.3 41,-2.2 1,-0.2 3,-0.1 0.551 63.8 171.2 -84.1 -8.9 9.8 32.1 -21.1 60 87 A G - 0 0 15 39,-0.3 -1,-0.2 1,-0.2 2,-0.1 -0.330 57.2-146.6 83.1-163.4 11.0 28.5 -21.1 61 88 A P - 0 0 15 0, 0.0 40,-0.2 0, 0.0 -1,-0.2 0.437 21.3-165.8 -79.9 155.8 12.1 26.3 -19.5 62 89 A L S S+ 0 0 2 38,-1.9 -28,-2.7 39,-0.3 2,-0.3 0.826 83.0 16.8 -70.9 -33.0 14.3 24.8 -22.2 63 90 A I E -cf 34 102A 0 38,-2.5 40,-2.6 -30,-0.2 2,-0.4 -0.998 68.2-174.9-140.9 139.1 14.6 21.7 -20.0 64 91 A S E +cf 35 103A 16 -30,-2.2 -28,-2.9 -2,-0.3 2,-0.4 -0.999 6.8 179.6-136.3 134.0 12.5 20.6 -17.1 65 92 A M E +cf 36 104A 0 38,-2.7 40,-0.7 -2,-0.4 -28,-0.3 -0.993 7.1 158.7-137.7 141.1 13.1 17.5 -14.9 66 93 A S E + 0 0 24 -30,-1.6 -27,-2.7 -2,-0.4 41,-0.3 -0.981 20.8 97.6-156.3 157.2 11.4 16.0 -12.0 67 94 A G E - f 0 107A 14 39,-2.4 41,-1.3 -2,-0.3 2,-0.3 -0.763 63.4 -82.6 144.6 174.4 11.2 12.7 -10.2 68 95 A E E S+ f 0 108A 97 -29,-0.5 -26,-1.5 -2,-0.2 -25,-0.4 -0.848 100.2 10.3-114.1 146.2 12.8 11.1 -7.2 69 96 A H S S+ 0 0 91 39,-1.8 2,-0.4 -2,-0.3 -27,-0.3 0.909 83.3 163.1 57.4 46.9 16.2 9.4 -7.0 70 97 A I - 0 0 1 38,-0.5 41,-2.5 -3,-0.3 2,-0.6 -0.805 28.1-155.5 -99.9 136.7 17.2 10.6 -10.5 71 98 A T E -dg 44 111A 61 -28,-2.2 -26,-3.0 -2,-0.4 2,-0.5 -0.954 11.9-170.3-115.8 110.1 20.9 10.5 -11.5 72 99 A V E +dg 45 112A 0 39,-3.0 41,-2.9 -2,-0.6 2,-0.3 -0.882 16.0 154.8-105.0 129.2 21.7 13.0 -14.3 73 100 A T E -d 46 0A 48 -28,-2.9 -26,-2.5 -2,-0.5 2,-0.4 -0.842 33.3-128.5-140.9 176.1 25.1 12.9 -16.0 74 101 A G E -d 47 0A 23 39,-0.4 -26,-0.2 -2,-0.3 3,-0.1 -0.993 25.5-119.0-133.1 137.5 26.6 13.9 -19.3 75 102 A A > - 0 0 29 -28,-3.2 3,-2.2 -2,-0.4 -28,-0.0 -0.287 51.8 -74.8 -68.4 160.6 28.7 11.6 -21.5 76 103 A S T 3 S+ 0 0 133 1,-0.3 -27,-0.3 -28,-0.0 -1,-0.2 -0.346 122.1 14.3 -58.6 132.3 32.3 12.6 -22.2 77 104 A G T 3 S+ 0 0 69 1,-0.2 -1,-0.3 -3,-0.1 -29,-0.1 0.347 93.1 142.7 84.0 -4.5 32.4 15.5 -24.6 78 105 A H < - 0 0 7 -3,-2.2 2,-0.3 -31,-0.2 -1,-0.2 -0.203 25.7-176.1 -66.3 162.8 28.7 16.3 -24.2 79 106 A L E -e 50 0A 47 -30,-2.4 -28,-2.7 36,-0.1 2,-0.7 -0.976 26.2-149.3-159.7 138.9 27.5 19.9 -24.2 80 107 A I E -eh 51 117A 0 36,-2.7 38,-2.7 -2,-0.3 2,-0.8 -0.956 27.6-171.6-111.1 100.4 24.1 21.5 -23.7 81 108 A N E + h 0 118A 37 -30,-2.4 -28,-0.4 -2,-0.7 38,-0.2 -0.872 18.0 175.2-102.1 105.5 24.5 24.6 -25.9 82 109 A C - 0 0 0 36,-2.6 37,-0.2 -2,-0.8 -1,-0.1 0.621 28.0-147.7 -81.5 -14.6 21.7 27.0 -25.6 83 110 A D > + 0 0 69 35,-0.6 3,-1.6 1,-0.1 4,-0.2 0.916 23.9 179.6 41.9 59.0 23.4 29.6 -27.9 84 111 A G G >> + 0 0 0 35,-2.3 4,-2.5 1,-0.3 3,-2.2 0.610 60.7 85.1 -65.3 -16.5 21.8 32.3 -25.8 85 112 A A G 34 S+ 0 0 24 1,-0.3 -1,-0.3 2,-0.2 -2,-0.1 0.721 78.0 70.6 -59.4 -21.1 23.3 35.2 -27.8 86 113 A R G <4 S+ 0 0 69 -3,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.803 113.7 26.7 -64.3 -28.0 20.3 34.7 -30.1 87 114 A W T <4 S+ 0 0 0 -3,-2.2 9,-0.3 -4,-0.2 -2,-0.2 0.781 92.9 108.8-100.0 -41.1 18.2 36.2 -27.3 88 115 A W < + 0 0 14 -4,-2.5 61,-0.2 1,-0.2 34,-0.1 -0.168 27.6 155.8 -45.8 124.3 20.7 38.4 -25.4 89 116 A D - 0 0 44 59,-0.6 59,-0.2 5,-0.1 -1,-0.2 0.095 67.8 -97.0-140.2 18.7 19.8 42.0 -26.0 90 117 A G S S+ 0 0 36 58,-2.1 59,-0.1 57,-0.2 58,-0.1 0.503 110.4 85.6 74.5 9.3 21.3 43.6 -23.0 91 118 A K > - 0 0 120 57,-0.2 3,-2.4 3,-0.2 2,-0.3 0.539 61.6-174.1-117.8 -11.5 18.0 43.6 -21.2 92 119 A G T 3 S+ 0 0 2 56,-0.5 6,-0.2 1,-0.3 -1,-0.2 -0.312 80.9 14.9 55.8-110.8 17.8 40.2 -19.6 93 120 A T T 3 S+ 0 0 83 -2,-0.3 -1,-0.3 4,-0.1 2,-0.2 0.601 131.0 59.1 -70.2 -13.4 14.3 39.8 -18.1 94 121 A S S < S+ 0 0 76 -3,-2.4 -3,-0.2 3,-0.1 2,-0.2 -0.536 95.9 27.6-103.9 177.2 13.2 42.8 -20.2 95 122 A G S S+ 0 0 39 -2,-0.2 -7,-0.1 -5,-0.1 3,-0.1 -0.482 114.1 24.4 72.7-140.2 13.3 43.2 -24.0 96 123 A K S S- 0 0 67 -9,-0.3 2,-0.5 -2,-0.2 -7,-0.1 -0.256 91.9-107.1 -56.2 144.1 13.0 39.9 -25.9 97 124 A K - 0 0 129 -40,-0.1 -39,-0.7 1,-0.0 -1,-0.1 -0.679 43.8-164.8 -75.5 120.8 11.3 37.1 -24.0 98 125 A K - 0 0 10 -2,-0.5 2,-0.2 -6,-0.2 -41,-0.1 -0.926 16.2-118.2-113.3 135.9 14.2 34.8 -23.1 99 126 A P - 0 0 0 0, 0.0 23,-0.6 0, 0.0 -39,-0.3 -0.492 19.3-124.7 -78.0 134.9 13.7 31.2 -21.9 100 127 A K - 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