==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 11-JAN-05 1YIF . COMPND 2 MOLECULE: BETA-1,4-XYLOSIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR Y.PATSKOVSKY,S.C.ALMO,S.K.BURLEY,NEW YORK SGX RESEARCH . 2128 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 72989.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1372 64.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 0.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 820 38.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 17 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 28 1.3 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 . 4 0.2 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 . 300 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 143 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 24 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.2 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 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 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 . 23 41 12 12 14 16 19 13 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 11 0 8 12 0 0 2 5 1 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 2 A K 0 0 168 0, 0.0 2,-0.6 0, 0.0 312,-0.2 0.000 360.0 360.0 360.0 -51.7 68.0 16.8 96.4 2 3 A I E -A 312 0A 0 310,-3.3 310,-2.3 288,-0.1 2,-0.6 -0.838 360.0-157.7 -90.7 121.5 68.1 19.7 93.9 3 4 A T E -A 311 0A 77 -2,-0.6 308,-0.2 42,-0.2 307,-0.1 -0.908 26.4-106.5-105.7 115.3 66.8 22.9 95.6 4 5 A N S S+ 0 0 4 306,-2.8 285,-0.1 -2,-0.6 2,-0.1 -0.598 95.7 47.9 -90.3 149.9 65.5 25.6 93.1 5 6 A P - 0 0 1 0, 0.0 284,-0.3 0, 0.0 3,-0.2 0.487 64.7-176.3 -73.8 144.3 66.3 28.2 92.1 6 7 A V S S+ 0 0 21 282,-1.7 2,-0.6 1,-0.3 41,-0.2 0.834 81.2 39.9 -76.2 -35.8 69.8 26.7 91.4 7 8 A L B S-B 288 0B 6 281,-2.1 281,-2.0 4,-0.1 -1,-0.3 -0.941 88.2-156.8-117.0 102.5 71.0 30.1 90.2 8 9 A K + 0 0 70 -2,-0.6 377,-0.1 -3,-0.2 376,-0.1 -0.512 50.8 11.5 -82.4 152.7 69.6 32.8 92.5 9 10 A G S S+ 0 0 0 -2,-0.2 2,-0.9 276,-0.1 279,-0.2 -0.251 120.3 0.1 77.6-173.8 69.2 36.4 91.6 10 11 A F S S+ 0 0 2 496,-0.3 277,-0.2 373,-0.2 275,-0.1 -0.285 84.8 125.0 -52.1 94.6 69.6 38.0 88.1 11 12 A N + 0 0 0 275,-2.5 -4,-0.1 -2,-0.9 -1,-0.1 -0.492 34.3 165.6-155.5 70.2 70.4 34.8 86.0 12 13 A P + 0 0 0 0, 0.0 16,-1.5 0, 0.0 276,-0.1 -0.235 46.4 29.6 -88.3 175.6 67.8 34.5 83.2 13 14 A D S S- 0 0 9 14,-0.2 234,-0.1 274,-0.2 235,-0.1 0.863 76.3-150.6 42.6 62.1 67.6 32.4 80.0 14 15 A P - 0 0 0 0, 0.0 2,-0.6 0, 0.0 13,-0.2 -0.326 14.8-168.6 -65.2 131.2 69.6 29.4 81.1 15 16 A S E -E 26 0C 4 11,-1.7 11,-2.0 -2,-0.1 2,-0.3 -0.908 13.3-168.0-121.4 93.5 71.4 27.5 78.3 16 17 A I E +E 25 0C 9 -2,-0.6 2,-0.3 9,-0.2 9,-0.2 -0.672 11.9 167.0 -87.6 139.7 72.6 24.2 79.9 17 18 A C E -E 24 0C 13 7,-2.1 7,-2.3 -2,-0.3 2,-0.4 -0.990 26.6-129.3-149.8 152.8 75.1 21.9 78.1 18 19 A R E -E 23 0C 97 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.871 14.2-176.3-109.3 140.7 77.3 18.9 79.0 19 20 A A E > S-E 22 0C 12 3,-2.6 3,-1.2 -2,-0.4 2,-0.7 -0.806 70.2 -59.4-132.8 88.4 81.0 18.5 78.3 20 21 A G T 3 S- 0 0 43 -2,-0.4 234,-0.1 1,-0.2 -2,-0.0 -0.641 120.5 -18.5 75.0-113.0 82.0 15.0 79.4 21 22 A E T 3 S+ 0 0 117 -2,-0.7 2,-0.4 -3,-0.1 -1,-0.2 0.084 120.5 95.6-112.9 19.2 81.0 14.9 83.1 22 23 A D E < -E 19 0C 42 -3,-1.2 -3,-2.6 21,-0.0 2,-0.4 -0.879 58.2-154.6-111.1 144.1 80.9 18.7 83.5 23 24 A Y E -EF 18 41C 1 18,-2.6 18,-2.0 -2,-0.4 2,-0.3 -0.964 10.8-174.8-123.5 135.4 77.7 20.8 83.3 24 25 A Y E -EF 17 40C 25 -7,-2.3 -7,-2.1 -2,-0.4 2,-0.4 -0.951 12.0-162.7-130.3 148.1 77.5 24.4 82.4 25 26 A I E -EF 16 39C 0 14,-1.9 14,-2.4 -2,-0.3 2,-0.4 -0.975 8.3-160.4-131.9 116.3 74.7 27.0 82.3 26 27 A A E -EF 15 38C 0 -11,-2.0 -11,-1.7 -2,-0.4 2,-0.3 -0.830 15.3-171.3 -95.9 132.5 75.1 30.3 80.3 27 28 A V E - F 0 37C 0 10,-2.5 10,-1.5 -2,-0.4 -14,-0.2 -0.867 26.3 -96.4-124.1 159.1 72.8 33.1 81.3 28 29 A S + 0 0 0 -16,-1.5 44,-0.1 -2,-0.3 45,-0.1 -0.401 29.1 178.2 -72.6 147.9 71.9 36.5 79.9 29 30 A T > - 0 0 0 42,-0.6 3,-2.4 43,-0.3 43,-0.1 0.466 13.4-174.2-127.4 -9.7 73.6 39.7 81.3 30 31 A F B 3 S-H 71 0D 2 41,-2.6 41,-1.6 1,-0.3 -1,-0.1 -0.243 74.4 -1.5 51.5-117.5 72.1 42.4 79.1 31 32 A E T 3 S+ 0 0 0 39,-0.2 314,-3.2 -2,-0.1 2,-0.3 0.588 108.9 105.2 -80.5 -10.5 73.8 45.7 79.9 32 33 A W E < S-I 344 0E 0 -3,-2.4 312,-0.2 312,-0.2 4,-0.2 -0.547 71.5-107.8 -76.8 133.7 76.1 44.3 82.7 33 34 A F E S+I 343 0E 6 310,-3.1 310,-2.5 -2,-0.3 2,-0.1 -0.894 95.5 37.9-114.8 142.7 79.8 43.8 81.8 34 35 A P S S- 0 0 29 0, 0.0 21,-0.2 0, 0.0 -2,-0.1 0.524 97.8-131.4 -70.1 148.5 81.5 41.4 81.3 35 36 A G B +J 54 0F 0 19,-1.4 19,-1.2 -2,-0.1 -2,-0.1 -0.264 64.8 29.8 -73.6 160.2 78.7 39.7 79.4 36 37 A V - 0 0 0 -4,-0.2 2,-0.5 16,-0.2 18,-0.2 0.849 66.5-138.9 61.3 117.2 77.3 36.2 79.7 37 38 A Q E -F 27 0C 3 -10,-1.5 -10,-2.5 15,-0.2 2,-0.5 -0.888 16.4-163.3-102.1 131.0 77.6 34.5 83.1 38 39 A I E -FG 26 51C 0 13,-2.7 12,-2.5 -2,-0.5 13,-1.5 -0.975 3.1-166.5-120.2 122.8 78.6 30.8 83.0 39 40 A H E -FG 25 49C 12 -14,-2.4 -14,-1.9 -2,-0.5 2,-0.3 -0.785 7.4-148.5-105.2 151.8 78.0 28.6 86.0 40 41 A H E +FG 24 48C 20 8,-2.4 8,-1.2 -2,-0.3 2,-0.3 -0.875 18.5 166.1-121.6 154.9 79.5 25.1 86.5 41 42 A S E -FG 23 47C 0 -18,-2.0 -18,-2.6 -2,-0.3 6,-0.1 -0.986 27.7-165.4-161.7 156.7 78.4 21.9 88.2 42 43 A K S S+ 0 0 62 4,-0.5 -1,-0.1 278,-0.3 5,-0.1 0.660 98.5 26.8-112.3 -38.0 79.1 18.2 88.5 43 44 A D S S- 0 0 5 3,-0.4 274,-0.2 277,-0.3 4,-0.1 0.367 96.9-122.4-109.9 2.7 75.9 17.0 90.2 44 45 A L S S+ 0 0 0 2,-0.3 3,-0.1 1,-0.1 246,-0.1 0.427 101.7 78.0 68.7 -3.2 73.4 19.6 89.0 45 46 A V S S+ 0 0 39 1,-0.3 2,-0.5 -43,-0.1 -42,-0.2 0.837 89.6 47.2 -96.6 -51.7 72.7 20.3 92.7 46 47 A N S S+ 0 0 44 274,-0.2 -4,-0.5 -44,-0.1 -3,-0.4 -0.843 71.2 177.4 -99.3 127.1 75.7 22.5 93.6 47 48 A W E -G 41 0C 34 -2,-0.5 2,-0.3 -41,-0.2 -6,-0.2 -0.809 11.3-172.9-125.8 164.2 76.7 25.3 91.3 48 49 A H E -G 40 0C 39 -8,-1.2 -8,-2.4 -2,-0.3 2,-0.3 -0.968 32.3-108.6-158.5 139.2 79.3 28.1 91.2 49 50 A L E +G 39 0C 10 -2,-0.3 -10,-0.2 -10,-0.2 290,-0.1 -0.562 43.6 160.3 -69.1 126.1 80.0 31.1 88.9 50 51 A V E + 0 0 29 -12,-2.5 2,-0.3 -2,-0.3 -11,-0.2 0.629 48.1 13.0-123.7 -20.7 83.1 30.4 86.8 51 52 A A E -G 38 0C 7 -13,-1.5 -13,-2.7 288,-0.0 -1,-0.3 -0.988 31.4-159.4-168.3 156.1 83.3 32.7 83.8 52 53 A H - 0 0 12 -2,-0.3 -16,-0.2 -15,-0.2 -15,-0.2 -0.881 20.1-168.2-132.0 87.8 82.2 35.7 81.7 53 54 A P S S+ 0 0 2 0, 0.0 2,-1.5 0, 0.0 61,-0.4 0.832 72.4 70.3 -48.3 -48.2 83.3 35.0 78.1 54 55 A L B +J 35 0F 0 -19,-1.2 -19,-1.4 -18,-0.2 51,-0.0 -0.592 54.0 135.1 -82.1 85.0 82.7 38.5 76.7 55 56 A Q + 0 0 96 -2,-1.5 2,-0.3 -21,-0.2 -1,-0.2 0.545 50.7 75.5-105.5 -13.9 85.5 40.5 78.3 56 57 A R S >> S- 0 0 78 -3,-0.2 4,-2.7 1,-0.1 3,-0.9 -0.797 73.5-134.1-106.7 147.2 86.7 42.6 75.4 57 58 A V T 34 S+ 0 0 73 -2,-0.3 -1,-0.1 1,-0.3 -3,-0.0 0.790 108.5 62.0 -62.9 -31.5 85.1 45.6 73.7 58 59 A S T 34 S+ 0 0 69 1,-0.2 -1,-0.3 2,-0.1 3,-0.2 0.778 112.0 38.1 -65.6 -26.4 85.9 44.0 70.3 59 60 A Q T <4 S+ 0 0 8 -3,-0.9 2,-0.4 1,-0.3 -2,-0.2 0.853 134.9 15.4 -88.7 -43.7 83.5 41.2 71.4 60 61 A L < + 0 0 3 -4,-2.7 2,-0.7 -25,-0.0 -1,-0.3 -0.910 59.5 176.3-141.5 111.0 81.0 43.3 73.2 61 62 A D + 0 0 51 -2,-0.4 285,-0.1 -3,-0.2 9,-0.1 -0.908 14.3 157.3-114.6 100.4 80.6 47.1 72.9 62 63 A M > + 0 0 0 283,-0.8 3,-1.9 -2,-0.7 2,-0.4 0.131 17.7 138.5-111.4 19.1 77.6 48.3 74.9 63 64 A K T 3 S+ 0 0 43 1,-0.3 311,-0.2 282,-0.2 312,-0.1 -0.528 82.5 11.9 -67.1 121.5 78.5 51.9 75.5 64 65 A G T 3 S+ 0 0 5 309,-2.4 -1,-0.3 -2,-0.4 310,-0.2 0.329 91.2 150.1 93.8 -8.3 75.2 53.8 75.0 65 66 A N < - 0 0 0 -3,-1.9 -1,-0.3 308,-0.2 26,-0.1 -0.279 49.2-111.3 -59.5 141.0 73.1 50.7 75.0 66 67 A P > - 0 0 34 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 -0.249 47.5 -75.0 -69.3 162.1 69.5 51.2 76.3 67 68 A N T 3 S+ 0 0 22 1,-0.3 3,-0.1 -37,-0.1 345,-0.1 -0.339 121.3 12.3 -59.3 136.8 68.4 49.5 79.6 68 69 A S T 3 S+ 0 0 0 1,-0.2 -1,-0.3 -39,-0.1 434,-0.2 0.668 106.5 113.9 67.6 15.1 67.9 45.8 79.2 69 70 A G < + 0 0 0 -3,-1.9 2,-0.2 432,-0.1 22,-0.2 -0.079 47.1 51.6 -92.0-157.0 69.6 45.9 75.8 70 71 A G B S+K 90 0G 0 20,-2.7 20,-2.2 -39,-0.1 2,-0.8 -0.450 101.7 30.3 70.8-134.8 72.8 44.3 75.0 71 72 A V B +H 30 0D 0 -41,-1.6 -41,-2.6 18,-0.2 -42,-0.6 -0.466 69.1 171.3 -69.0 102.3 73.2 40.6 75.8 72 73 A W - 0 0 16 -2,-0.8 -43,-0.3 16,-0.5 16,-0.2 0.030 55.2 -19.5 -89.5-157.6 69.9 38.8 75.6 73 74 A A S S- 0 0 3 -45,-0.1 54,-0.3 14,-0.1 53,-0.3 -0.247 71.5-156.2 -52.1 122.0 69.4 35.0 75.8 74 75 A P - 0 0 3 0, 0.0 2,-0.4 0, 0.0 13,-0.2 -0.490 8.1-140.4 -96.1 169.0 72.7 33.2 75.0 75 76 A C E -L 86 0G 6 11,-2.1 11,-2.5 -2,-0.2 2,-0.5 -0.955 15.2-171.7-135.3 112.5 73.3 29.6 73.7 76 77 A L E +L 85 0G 4 -2,-0.4 2,-0.3 9,-0.2 9,-0.2 -0.923 14.8 163.2-107.0 126.7 76.2 27.6 75.0 77 78 A S E -L 84 0G 14 7,-2.2 7,-2.5 -2,-0.5 2,-0.4 -0.877 28.2-139.0-137.2 165.2 77.0 24.3 73.4 78 79 A Y E +L 83 0G 99 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.991 37.4 135.3-130.6 126.4 79.9 21.8 73.2 79 80 A S E > +L 82 0G 24 3,-2.4 3,-1.0 -2,-0.4 -2,-0.1 -0.968 58.3 18.5-167.0 148.6 81.1 20.0 70.1 80 81 A D T 3 S- 0 0 113 -2,-0.3 3,-0.1 1,-0.2 -1,-0.0 0.815 129.2 -55.3 55.6 36.1 84.3 19.1 68.1 81 82 A G T 3 S+ 0 0 41 1,-0.2 2,-0.3 27,-0.0 -1,-0.2 0.739 120.3 74.6 72.9 25.1 86.4 19.6 71.3 82 83 A K E < S-L 79 0G 55 -3,-1.0 -3,-2.4 24,-0.0 2,-0.3 -0.988 77.2-103.1-160.6 163.0 85.3 23.2 72.1 83 84 A F E -LM 78 107G 7 24,-3.1 24,-1.4 -2,-0.3 2,-0.5 -0.734 26.4-155.4 -92.6 142.7 82.6 25.4 73.4 84 85 A W E -LM 77 106G 1 -7,-2.5 -7,-2.2 -2,-0.3 2,-0.5 -0.982 7.6-167.3-119.8 122.9 80.4 27.5 71.1 85 86 A L E -LM 76 105G 0 20,-2.8 20,-2.0 -2,-0.5 2,-0.5 -0.947 4.2-168.6-117.9 117.5 78.7 30.6 72.4 86 87 A I E +LM 75 104G 0 -11,-2.5 -11,-2.1 -2,-0.5 2,-0.3 -0.891 20.2 167.3-100.6 125.7 76.0 32.4 70.5 87 88 A Y E - 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