==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 16-AUG-07 2QZ2 . COMPND 2 MOLECULE: ENDO-1,4-BETA-XYLANASE I; . SOURCE 2 ORGANISM_SCIENTIFIC: ASPERGILLUS NIGER; . AUTHOR E.VANDERMARLIERE,S.ROMBOUTS,S.V.STRELKOV,J.A.DELCOUR, . 183 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7937.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 142 77.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 3.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 84 45.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 1.1 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 1.1 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 . 24 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 8 4.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.6 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 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 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 PARALLEL BRIDGES PER LADDER . 0 0 0 1 2 2 2 1 0 1 1 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 1 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 S 0 0 146 0, 0.0 2,-0.1 0, 0.0 182,-0.0 0.000 360.0 360.0 360.0 -62.9 -29.5 28.2 10.7 2 2 A A - 0 0 77 180,-0.1 2,-0.1 22,-0.0 180,-0.0 -0.657 360.0 -91.1 45.6 63.9 -28.9 25.8 8.8 3 3 A G + 0 0 25 -2,-0.1 2,-0.1 180,-0.0 19,-0.1 -0.916 48.9 177.4 167.1 20.5 -26.8 25.0 10.6 4 4 A I + 0 0 21 17,-0.4 40,-0.2 178,-0.1 3,-0.1 -0.309 19.9 152.7 -65.3 125.1 -23.1 25.3 11.3 5 5 A N + 0 0 87 38,-2.1 2,-0.3 1,-0.1 39,-0.2 0.172 56.4 65.2-134.8 17.2 -21.7 23.5 14.4 6 6 A Y E -A 43 0A 70 37,-1.5 37,-2.3 159,-0.1 2,-0.5 -0.984 56.8-157.2-146.7 132.9 -18.1 22.8 13.5 7 7 A V E -A 42 0A 35 -2,-0.3 2,-0.6 35,-0.2 35,-0.2 -0.939 12.7-148.6-110.3 118.9 -15.0 25.0 12.9 8 8 A Q E +A 41 0A 10 33,-3.1 33,-2.0 -2,-0.5 2,-0.1 -0.772 27.8 161.6 -84.8 122.4 -12.2 23.6 10.8 9 9 A N E +A 40 0A 89 -2,-0.6 2,-0.8 31,-0.2 31,-0.2 -0.486 4.4 161.5-145.5 70.0 -8.9 25.0 11.9 10 10 A Y E S-A 39 0A 88 29,-2.6 29,-2.1 1,-0.2 -2,-0.0 -0.832 86.0 -29.9 -93.3 108.5 -5.7 23.1 10.8 11 11 A N S > S+ 0 0 65 -2,-0.8 3,-1.3 27,-0.2 -1,-0.2 0.848 83.6 156.2 49.8 43.8 -2.8 25.5 11.2 12 12 A G G > + 0 0 3 1,-0.3 3,-1.5 -3,-0.2 5,-0.1 0.681 60.2 76.1 -68.2 -19.0 -5.0 28.6 10.4 13 13 A N G 3 S+ 0 0 141 1,-0.3 -1,-0.3 -4,-0.1 -2,-0.1 0.368 71.4 83.9 -76.3 4.7 -2.5 30.7 12.3 14 14 A L G < S- 0 0 49 -3,-1.3 -1,-0.3 23,-0.0 -2,-0.2 0.721 113.1 -1.4 -71.0 -25.4 -0.2 30.4 9.2 15 15 A G S < S- 0 0 30 -3,-1.5 2,-0.5 -4,-0.1 15,-0.2 -0.240 106.9 -59.2-131.8-136.0 -2.3 33.3 7.8 16 16 A D E -H 29 0B 90 13,-2.1 13,-1.8 -2,-0.1 2,-0.5 -0.927 50.4-176.6-128.8 105.7 -5.3 35.4 9.1 17 17 A F E +H 28 0B 32 -2,-0.5 2,-0.4 11,-0.2 11,-0.2 -0.906 6.8 170.9-114.2 119.5 -8.4 33.4 9.9 18 18 A T E +H 27 0B 77 9,-2.1 9,-2.6 -2,-0.5 2,-0.3 -0.959 9.4 171.0-123.2 143.7 -11.8 34.9 11.0 19 19 A Y E -H 26 0B 113 -2,-0.4 2,-0.3 7,-0.2 7,-0.2 -0.972 26.2-157.8-149.3 161.8 -15.1 33.1 11.3 20 20 A D E >> -H 25 0B 77 5,-2.3 4,-1.7 -2,-0.3 5,-1.3 -0.860 3.2-169.1-144.3 105.2 -18.7 33.4 12.5 21 21 A E T 45S+ 0 0 87 -2,-0.3 -17,-0.4 1,-0.2 -1,-0.1 0.868 91.1 47.9 -58.8 -41.5 -20.6 30.1 13.3 22 22 A S T 45S+ 0 0 112 1,-0.2 -1,-0.2 -19,-0.1 -18,-0.1 0.875 116.5 41.0 -70.5 -41.0 -23.9 31.9 13.6 23 23 A A T 45S- 0 0 59 2,-0.2 -1,-0.2 -22,-0.0 -2,-0.2 0.679 102.6-129.8 -80.6 -20.1 -23.6 33.9 10.4 24 24 A G T <5 + 0 0 4 -4,-1.7 158,-2.4 1,-0.3 2,-0.4 0.739 65.1 127.1 73.1 25.7 -22.1 31.0 8.4 25 25 A T E < +HI 20 181B 52 -5,-1.3 -5,-2.3 156,-0.2 2,-0.3 -0.907 29.6 166.9-118.1 142.1 -19.2 33.2 7.2 26 26 A F E -HI 19 180B 4 154,-2.1 154,-3.5 -2,-0.4 2,-0.3 -0.989 11.5-164.5-145.7 151.2 -15.5 32.8 7.3 27 27 A S E -HI 18 179B 24 -9,-2.6 -9,-2.1 -2,-0.3 2,-0.4 -0.958 1.5-164.6-131.4 152.8 -12.5 34.6 5.6 28 28 A M E -HI 17 178B 0 150,-2.8 150,-3.0 -2,-0.3 2,-0.4 -0.994 1.9-167.7-140.0 131.7 -8.9 33.6 5.2 29 29 A Y E +HI 16 177B 104 -13,-1.8 -13,-2.1 -2,-0.4 148,-0.2 -0.979 21.9 155.7-123.3 127.8 -5.9 35.8 4.2 30 30 A W E > + I 0 176B 5 146,-2.6 3,-1.5 -2,-0.4 146,-0.9 -0.237 24.2 137.7-139.3 50.0 -2.4 34.6 3.2 31 31 A E T 3 S+ 0 0 113 1,-0.3 3,-0.1 144,-0.3 146,-0.1 0.709 71.7 58.8 -70.4 -32.4 -1.2 37.5 1.1 32 32 A D T 3 S- 0 0 173 1,-0.2 -1,-0.3 144,-0.1 143,-0.1 0.490 120.6-111.0 -72.7 -4.6 2.3 37.4 2.7 33 33 A G < - 0 0 28 -3,-1.5 2,-0.4 143,-0.2 142,-0.2 -0.014 26.8 -97.7 89.1 161.2 2.4 33.8 1.4 34 34 A V - 0 0 15 140,-1.6 140,-0.5 1,-0.1 138,-0.1 -0.953 20.9-170.8-121.3 136.9 2.3 30.6 3.3 35 35 A S S S+ 0 0 115 -2,-0.4 -1,-0.1 -21,-0.2 2,-0.1 0.864 74.4 27.4 -87.6 -43.6 5.3 28.4 4.2 36 36 A S S S- 0 0 61 -25,-0.1 2,-0.4 1,-0.1 -2,-0.0 -0.218 95.5 -73.4-107.8-165.2 3.4 25.3 5.5 37 37 A D + 0 0 56 -2,-0.1 2,-0.3 133,-0.0 135,-0.2 -0.804 45.6 176.5 -98.5 132.0 0.1 23.6 4.9 38 38 A F E - B 0 171A 0 133,-2.4 133,-1.7 -2,-0.4 2,-0.3 -0.983 14.7-174.8-132.9 149.9 -3.3 24.9 6.2 39 39 A V E +AB 10 170A 4 -29,-2.1 -29,-2.6 -2,-0.3 2,-0.3 -0.934 17.4 166.3-140.1 117.4 -7.0 24.0 5.9 40 40 A V E +AB 9 169A 0 129,-2.3 129,-2.9 -2,-0.3 2,-0.3 -0.944 12.3 107.9-130.9 153.8 -9.7 26.2 7.4 41 41 A G E -AB 8 168A 0 -33,-2.0 -33,-3.1 -2,-0.3 2,-0.3 -0.964 49.3 -91.3 166.9-178.0 -13.5 26.5 7.1 42 42 A L E +AB 7 167A 0 125,-1.2 125,-2.3 -2,-0.3 2,-0.2 -0.889 53.8 100.4-122.4 152.9 -17.0 26.0 8.6 43 43 A G E -AB 6 166A 0 -37,-2.3 -38,-2.1 -2,-0.3 -37,-1.5 -0.830 60.9 -36.9 176.9-134.4 -19.5 23.1 8.6 44 44 A W E - B 0 165A 58 121,-2.9 121,-2.5 -2,-0.2 3,-0.1 -0.912 33.2-131.0-128.9 149.1 -20.9 20.2 10.6 45 45 A T S S+ 0 0 67 -2,-0.3 2,-0.4 119,-0.2 -1,-0.1 0.759 103.8 38.7 -71.6 -25.5 -19.3 17.7 13.0 46 46 A T S S- 0 0 92 119,-0.1 118,-0.2 118,-0.1 -1,-0.2 -0.975 84.0-148.0-127.7 118.3 -21.0 14.8 11.1 47 47 A G + 0 0 5 116,-3.0 115,-0.3 -2,-0.4 2,-0.3 -0.308 17.4 177.9 -78.6 163.1 -21.2 15.0 7.3 48 48 A S - 0 0 41 2,-0.2 112,-0.0 -2,-0.1 97,-0.0 -0.864 46.5 -93.1-149.6-177.5 -23.9 13.6 5.0 49 49 A S S S+ 0 0 59 -2,-0.3 97,-1.3 96,-0.1 98,-0.1 0.384 78.5 128.3 -86.5 3.0 -25.0 13.5 1.4 50 50 A N - 0 0 113 95,-0.2 -2,-0.2 1,-0.1 95,-0.1 -0.335 68.8-101.9 -58.4 138.1 -27.1 16.6 1.8 51 51 A A - 0 0 61 93,-0.1 2,-0.5 94,-0.1 93,-0.2 -0.283 31.8-143.5 -62.8 145.8 -26.3 19.3 -0.8 52 52 A I E -J 143 0B 4 91,-2.4 91,-3.6 -3,-0.1 2,-0.5 -0.967 7.9-161.0-117.6 124.8 -24.2 22.3 0.2 53 53 A T E +J 142 0B 50 130,-0.6 130,-2.1 -2,-0.5 2,-0.3 -0.924 20.6 170.7-105.7 125.6 -24.8 25.8 -1.1 54 54 A Y E -JK 141 182B 4 87,-2.5 87,-2.6 -2,-0.5 2,-0.4 -0.927 22.5-161.2-133.8 152.8 -21.8 28.2 -0.8 55 55 A S E +JK 140 181B 62 126,-3.1 126,-3.1 -2,-0.3 2,-0.3 -0.993 23.8 165.9-136.9 129.8 -20.9 31.7 -1.9 56 56 A A E - K 0 180B 8 83,-1.8 2,-0.6 -2,-0.4 124,-0.2 -0.995 38.6-142.7-147.9 146.9 -17.2 32.9 -2.0 57 57 A E E - K 0 179B 158 122,-2.9 122,-1.6 -2,-0.3 2,-0.5 -0.954 37.8-176.7-106.7 110.3 -14.8 35.5 -3.2 58 58 A Y E + K 0 178B 28 -2,-0.6 2,-0.5 120,-0.2 120,-0.2 -0.940 20.5 174.4-125.5 117.2 -11.7 33.5 -4.0 59 59 A S E + K 0 177B 69 118,-2.7 118,-2.5 -2,-0.5 28,-0.1 -0.881 25.0 137.3-124.0 96.5 -8.4 34.8 -5.2 60 60 A A > + 0 0 7 -2,-0.5 3,-0.8 116,-0.2 28,-0.2 -0.003 17.4 148.5-132.5 28.0 -5.7 32.1 -5.3 61 61 A S T 3 S+ 0 0 114 1,-0.3 114,-0.2 26,-0.1 26,-0.1 -0.467 77.5 17.1 -58.9 130.9 -3.9 32.8 -8.6 62 62 A G T 3 S+ 0 0 54 1,-0.2 113,-1.2 -2,-0.2 2,-0.3 0.944 107.5 106.8 64.5 49.9 -0.3 31.7 -8.1 63 63 A S E < S-C 174 0A 1 -3,-0.8 2,-1.5 111,-0.2 25,-1.3 -0.922 75.2-125.9-157.5 128.1 -1.0 29.6 -5.1 64 64 A S E +C 173 0A 11 109,-1.4 108,-2.1 -2,-0.3 109,-0.7 -0.657 69.8 131.7 -73.2 93.6 -1.2 25.8 -4.5 65 65 A S E -C 171 0A 0 -2,-1.5 22,-1.9 106,-0.2 2,-0.4 -0.959 45.6-149.1-149.8 153.7 -4.6 26.2 -3.0 66 66 A Y E -CD 170 86A 10 104,-2.3 104,-2.5 -2,-0.3 2,-0.5 -0.986 11.3-159.2-128.3 144.0 -8.2 24.8 -3.1 67 67 A L E +CD 169 85A 0 18,-3.2 17,-2.7 -2,-0.4 18,-1.7 -0.994 51.8 142.4-107.8 116.0 -11.7 26.2 -2.5 68 68 A A E -CD 168 83A 3 100,-2.5 100,-3.5 -2,-0.5 2,-0.5 -0.971 63.6-103.9-152.9 156.3 -13.5 22.9 -1.7 69 69 A V E -CD 167 82A 2 13,-1.9 13,-2.7 -2,-0.3 2,-0.4 -0.832 53.2-170.4 -80.7 126.2 -16.0 20.9 0.1 70 70 A Y E +CD 166 81A 11 96,-3.6 96,-3.8 -2,-0.5 2,-0.3 -0.953 18.3 123.0-131.6 141.8 -13.8 19.0 2.6 71 71 A G E -CD 165 80A 0 9,-1.5 9,-2.3 -2,-0.4 2,-0.3 -0.976 37.4-109.2-175.0-174.4 -14.4 16.2 5.1 72 72 A W E - 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