==== 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 13-JUL-04 1U0A . COMPND 2 MOLECULE: BETA-GLUCANASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PAENIBACILLUS MACERANS; . AUTHOR O.J.GAISER,K.PIOTUKH,M.N.PONNUSWAMY,A.PLANAS,R.BORRISS,U.HEI . 856 4 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33806.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 586 68.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 1.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 380 44.4 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 . 6 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 18 2.1 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 . 86 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 66 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 12 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 0.6 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 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 RESIDUES PER ALPHA HELIX . 0 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 PARALLEL BRIDGES PER LADDER . 15 2 22 8 12 4 4 8 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 5 1 0 0 0 8 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 Q 0 0 224 0, 0.0 68,-0.3 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 159.0 4.2 65.9 137.9 2 2 A T - 0 0 55 1,-0.1 68,-0.2 66,-0.1 66,-0.0 -0.245 360.0 -95.2 -40.3 138.8 6.7 64.2 135.7 3 3 A G - 0 0 14 66,-3.2 68,-0.4 1,-0.1 -1,-0.1 -0.069 38.6-118.9 -61.6 160.9 7.1 60.5 136.4 4 4 A G - 0 0 46 1,-0.2 -1,-0.1 -3,-0.1 207,-0.1 -0.357 45.4 -59.0 -97.6 178.1 9.9 59.2 138.7 5 5 A S + 0 0 66 -2,-0.1 2,-0.3 205,-0.1 -1,-0.2 -0.123 66.2 160.9 -51.6 152.2 12.7 56.8 138.1 6 6 A F E -A 211 0A 45 205,-2.1 205,-2.0 -3,-0.1 2,-0.4 -0.991 35.7-133.5-165.8 169.0 11.7 53.3 136.9 7 7 A F E -A 210 0A 116 -2,-0.3 203,-0.2 203,-0.2 201,-0.0 -0.986 15.5-168.0-137.0 125.8 12.7 50.1 135.2 8 8 A E E -A 209 0A 21 201,-3.0 201,-2.0 -2,-0.4 -2,-0.0 -0.962 9.3-179.7-118.0 112.0 10.7 48.4 132.5 9 9 A P - 0 0 40 0, 0.0 -1,-0.1 0, 0.0 201,-0.0 0.437 39.2-127.8 -87.6 -4.2 11.6 44.9 131.5 10 10 A F + 0 0 0 2,-0.1 32,-0.2 36,-0.1 3,-0.1 0.907 56.9 146.2 58.8 49.3 8.9 44.5 128.8 11 11 A N S S- 0 0 109 1,-0.3 2,-0.3 34,-0.1 34,-0.2 0.813 71.1 -18.1 -81.3 -29.9 7.4 41.3 130.1 12 12 A S S S- 0 0 72 33,-0.1 2,-0.4 28,-0.1 -1,-0.3 -0.973 83.5 -68.2-164.7 170.2 4.0 42.3 129.0 13 13 A Y - 0 0 95 -2,-0.3 2,-0.5 -3,-0.1 3,-0.0 -0.567 40.5-171.4 -70.2 125.6 1.6 45.1 128.0 14 14 A N >> - 0 0 73 -2,-0.4 4,-2.6 1,-0.1 3,-1.8 -0.823 7.9-173.1-120.5 88.2 1.0 47.4 130.9 15 15 A S T 34 S+ 0 0 70 -2,-0.5 -1,-0.1 1,-0.3 -2,-0.0 0.589 81.4 67.2 -65.3 -1.2 -1.8 49.7 129.8 16 16 A G T 34 S+ 0 0 54 1,-0.1 -1,-0.3 -3,-0.0 3,-0.1 0.800 117.2 17.9 -83.4 -31.8 -1.2 51.6 133.1 17 17 A T T <4 S+ 0 0 45 -3,-1.8 50,-2.8 1,-0.2 51,-0.6 0.638 128.9 38.0-113.0 -21.1 2.3 52.8 132.2 18 18 A W E < -H 66 0B 3 -4,-2.6 2,-0.3 48,-0.3 48,-0.2 -0.897 59.5-158.6-131.8 159.0 2.4 52.4 128.4 19 19 A E E -H 65 0B 63 46,-2.7 46,-2.9 -2,-0.3 2,-0.5 -0.970 15.3-133.2-135.9 151.9 0.1 52.9 125.5 20 20 A K E -H 64 0B 45 -2,-0.3 44,-0.2 44,-0.2 16,-0.2 -0.917 24.4-125.1-105.9 124.7 0.1 51.5 121.9 21 21 A A + 0 0 5 42,-2.4 42,-0.3 -2,-0.5 2,-0.3 -0.475 42.9 173.5 -65.6 142.6 -0.5 53.9 119.1 22 22 A D + 0 0 92 13,-0.2 13,-0.2 -2,-0.1 3,-0.1 -0.980 41.0 13.8-161.6 134.1 -3.4 52.6 117.0 23 23 A G S S+ 0 0 51 11,-1.5 2,-0.3 -2,-0.3 12,-0.1 0.501 102.2 70.7 85.1 5.1 -5.7 53.5 114.2 24 24 A Y - 0 0 98 10,-0.4 10,-2.5 3,-0.0 2,-0.4 -0.951 65.0-132.6-146.0 163.8 -3.8 56.5 112.7 25 25 A S - 0 0 49 -2,-0.3 8,-0.2 8,-0.3 3,-0.1 -0.914 19.4-133.6-111.5 144.5 -0.7 57.5 110.8 26 26 A N - 0 0 72 6,-0.4 3,-0.1 -2,-0.4 5,-0.1 0.681 48.3-157.0 -64.4 -17.5 1.6 60.3 111.7 27 27 A G B > +O 30 0C 30 3,-0.5 3,-2.4 5,-0.4 2,-0.2 -0.153 56.1 69.5 68.7-165.4 1.4 61.2 108.1 28 28 A G T 3 S- 0 0 76 1,-0.3 -1,-0.2 -3,-0.1 159,-0.0 -0.374 124.3 -3.7 57.5-121.6 4.1 63.2 106.3 29 29 A V T 3 S+ 0 0 49 -2,-0.2 158,-1.4 -3,-0.1 2,-1.2 0.640 114.1 95.1 -75.1 -12.4 7.2 61.1 106.0 30 30 A F B < -OP 27 186C 42 -3,-2.4 2,-1.4 156,-0.2 -3,-0.5 -0.659 55.1-173.7 -84.3 97.6 5.6 58.2 108.1 31 31 A N + 0 0 70 154,-2.1 28,-0.4 -2,-1.2 2,-0.3 -0.230 55.9 65.5 -91.9 51.6 4.2 56.0 105.3 32 32 A a S S- 0 0 6 -2,-1.4 2,-0.5 26,-0.1 -6,-0.4 -0.987 76.3-114.8-163.6 159.1 2.4 53.6 107.6 33 33 A T E -q 60 0D 20 26,-2.1 28,-2.2 -2,-0.3 -8,-0.3 -0.882 33.5-118.8-103.9 130.7 -0.4 53.3 110.0 34 34 A W E -q 61 0D 0 -10,-2.5 -11,-1.5 -2,-0.5 -10,-0.4 -0.465 33.1-169.9 -66.3 135.0 0.2 52.6 113.7 35 35 A R > - 0 0 82 26,-2.2 3,-1.8 -13,-0.2 4,-0.2 -0.995 28.3-150.2-129.0 129.3 -1.4 49.3 114.9 36 36 A A G > S+ 0 0 25 -2,-0.4 3,-2.0 1,-0.3 -1,-0.1 0.870 101.4 67.2 -59.8 -31.7 -1.7 48.1 118.4 37 37 A N G 3 S+ 0 0 131 1,-0.3 -1,-0.3 -3,-0.1 25,-0.1 0.662 94.5 60.2 -62.5 -11.9 -1.5 44.6 116.8 38 38 A N G < S+ 0 0 7 -3,-1.8 12,-2.3 23,-0.3 2,-0.7 0.415 87.1 79.3 -99.2 0.7 2.1 45.4 115.9 39 39 A V E < +B 49 0A 0 -3,-2.0 2,-0.3 10,-0.2 10,-0.2 -0.942 65.3 155.9-108.6 110.9 3.3 46.0 119.4 40 40 A N E -B 48 0A 81 8,-2.1 8,-3.5 -2,-0.7 2,-0.5 -0.838 37.7-129.8-134.7 167.0 3.9 42.6 121.0 41 41 A F E -B 47 0A 42 -2,-0.3 6,-0.2 6,-0.2 -30,-0.1 -0.981 22.2-137.9-123.9 126.0 5.9 40.9 123.8 42 42 A T > - 0 0 30 4,-2.9 3,-1.3 -2,-0.5 4,-0.1 -0.217 29.2-105.1 -74.3 173.2 8.0 37.8 123.2 43 43 A N T 3 S+ 0 0 180 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.787 119.4 55.8 -68.5 -28.1 8.2 34.9 125.6 44 44 A D T 3 S- 0 0 105 2,-0.1 -1,-0.3 1,-0.0 -33,-0.1 0.068 125.4 -94.2 -97.3 25.8 11.6 36.0 126.8 45 45 A G S < S+ 0 0 4 -3,-1.3 2,-0.4 -34,-0.2 -2,-0.1 0.871 75.9 138.5 72.1 41.0 10.5 39.5 127.8 46 46 A K - 0 0 25 -35,-0.1 -4,-2.9 -4,-0.1 2,-0.4 -0.960 52.9-129.7-115.6 135.3 11.3 41.6 124.7 47 47 A L E -BC 41 206A 0 159,-2.7 159,-2.3 -2,-0.4 2,-0.5 -0.702 30.0-162.2 -72.7 129.5 9.1 44.3 123.4 48 48 A K E -BC 40 205A 63 -8,-3.5 -8,-2.1 -2,-0.4 2,-0.4 -0.941 6.0-164.7-127.6 107.5 8.8 43.5 119.7 49 49 A L E -BC 39 204A 0 155,-2.8 155,-2.0 -2,-0.5 2,-0.4 -0.787 13.0-155.3 -92.1 135.4 7.7 46.2 117.3 50 50 A G E - C 0 203A 2 -12,-2.3 2,-0.6 -2,-0.4 153,-0.2 -0.870 19.7-159.3-121.1 144.1 6.6 45.0 113.9 51 51 A L E + C 0 202A 0 151,-2.6 151,-1.8 -2,-0.4 2,-0.2 -0.992 38.6 157.4-116.3 114.4 6.4 46.6 110.5 52 52 A T E -R 60 0D 35 8,-2.6 8,-2.8 -2,-0.6 2,-0.3 -0.736 29.5-146.7-134.5 176.5 4.0 44.5 108.5 53 53 A S E + 0 0 17 -2,-0.2 6,-0.2 6,-0.2 3,-0.1 -0.976 21.9 169.1-152.7 139.8 1.6 44.5 105.5 54 54 A S E S+ 0 0 87 4,-0.5 2,-0.3 -2,-0.3 5,-0.1 0.150 75.1 44.7-129.8 12.9 -1.6 43.0 104.5 55 55 A A E > S-R 58 0D 36 3,-0.7 3,-2.2 215,-0.0 2,-0.1 -0.983 100.5 -65.2-154.6 161.4 -2.3 45.1 101.4 56 56 A Y T 3 S- 0 0 101 1,-0.3 3,-0.1 -2,-0.3 215,-0.1 -0.242 112.6 -22.6 -57.7 118.8 -0.5 46.4 98.3 57 57 A N T 3 S+ 0 0 89 1,-0.2 2,-0.5 -2,-0.1 -1,-0.3 0.788 108.7 128.7 52.5 27.3 2.2 48.9 99.1 58 58 A K E < - R 0 55D 104 -3,-2.2 -3,-0.7 140,-0.1 -4,-0.5 -0.962 40.6-163.6-120.1 125.0 0.3 49.4 102.4 59 59 A F E - 0 0 16 -2,-0.5 -26,-2.1 -28,-0.4 2,-0.4 -0.827 16.0-157.3-120.8 145.5 2.2 49.2 105.7 60 60 A D E +qR 33 52D 19 -8,-2.8 -8,-2.6 -2,-0.3 -26,-0.2 -0.959 23.0 177.6-114.3 132.7 1.4 48.9 109.4 61 61 A a E -q 34 0D 0 -28,-2.2 -26,-2.2 -2,-0.4 2,-0.4 -0.469 18.1-117.5-128.9-167.5 3.9 50.0 111.9 62 62 A A E + I 0 183B 0 121,-1.7 121,-1.8 -28,-0.2 2,-0.4 -0.987 20.2 174.4-148.6 135.7 4.3 50.3 115.7 63 63 A E E - I 0 182B 4 -2,-0.4 -42,-2.4 -42,-0.3 2,-0.4 -0.988 9.7-165.6-141.6 130.7 4.8 52.9 118.4 64 64 A Y E -HI 20 181B 0 117,-2.5 117,-2.1 -2,-0.4 2,-0.3 -0.956 16.5-173.0-117.6 129.9 4.9 52.3 122.2 65 65 A R E -HI 19 180B 29 -46,-2.9 -46,-2.7 -2,-0.4 115,-0.2 -0.940 25.2-115.8-131.0 144.3 4.6 55.4 124.4 66 66 A S E -H 18 0B 1 113,-2.3 -48,-0.3 -2,-0.3 -49,-0.1 -0.484 13.4-147.2 -71.7 146.6 4.8 56.1 128.1 67 67 A T S S+ 0 0 44 -50,-2.8 -1,-0.1 -2,-0.1 -49,-0.1 0.820 84.2 65.3 -81.0 -32.5 1.6 57.4 129.8 68 68 A N S S- 0 0 71 -51,-0.6 111,-0.4 -64,-0.0 2,-0.3 -0.407 83.7-126.8 -81.2 161.0 3.7 59.5 132.1 69 69 A I - 0 0 67 -68,-0.3 -66,-3.2 109,-0.1 2,-0.3 -0.849 23.2-155.9-109.8 153.3 6.0 62.4 131.1 70 70 A Y B -S 177 0E 11 107,-2.9 107,-2.3 -2,-0.3 2,-0.1 -0.940 9.2-172.3-135.7 146.6 9.6 62.6 132.0 71 71 A G - 0 0 8 -68,-0.4 80,-0.2 -2,-0.3 104,-0.1 -0.196 51.0 -9.7-114.4-149.8 12.2 65.3 132.5 72 72 A Y S S+ 0 0 68 102,-0.2 142,-0.9 -2,-0.1 -1,-0.3 -0.075 88.3 86.6 -50.1 141.8 15.9 65.8 133.0 73 73 A G E S-DE 151 213A 0 78,-2.2 78,-2.7 140,-0.2 2,-0.6 -0.913 79.1 -50.7 152.1-177.6 17.7 62.5 133.9 74 74 A L E -DE 150 212A 48 138,-2.6 138,-2.2 -2,-0.3 2,-0.5 -0.822 43.6-166.6 -98.3 121.3 19.4 59.4 132.5 75 75 A Y E +DE 149 211A 0 74,-2.9 74,-2.1 -2,-0.6 2,-0.4 -0.920 10.9 177.6-111.8 121.4 17.6 57.4 129.8 76 76 A E E +DE 148 210A 44 134,-3.0 134,-2.6 -2,-0.5 2,-0.3 -0.954 6.7 177.6-129.0 145.1 18.8 54.0 129.0 77 77 A V E -DE 147 209A 0 70,-2.8 70,-3.1 -2,-0.4 2,-0.6 -0.991 20.8-151.5-146.1 134.6 17.6 51.3 126.6 78 78 A S E +DE 146 208A 1 130,-2.3 129,-2.6 -2,-0.3 130,-1.0 -0.940 43.3 148.2-103.5 117.5 18.9 47.9 125.6 79 79 A M E -DE 145 206A 0 66,-1.8 66,-1.5 -2,-0.6 127,-0.2 -0.937 46.0-145.8-146.8 171.1 17.6 47.2 122.0 80 80 A K E - E 0 205A 58 125,-3.0 125,-2.5 -2,-0.3 61,-0.2 -0.907 30.1-150.4-142.8 97.9 18.2 45.6 118.6 81 81 A P - 0 0 3 0, 0.0 2,-0.2 0, 0.0 123,-0.1 -0.232 22.4 -96.1 -72.0 163.8 16.9 47.7 115.7 82 82 A A - 0 0 4 28,-0.1 2,-0.5 120,-0.1 7,-0.1 -0.483 29.4-139.1 -76.4 150.5 15.6 46.4 112.4 83 83 A K + 0 0 95 -2,-0.2 2,-0.2 120,-0.2 30,-0.1 -0.964 49.9 105.8-115.1 120.8 17.9 46.3 109.3 84 84 A N > - 0 0 24 28,-1.0 3,-1.1 -2,-0.5 30,-0.2 -0.782 68.8 -89.2 176.2 144.0 16.4 47.3 105.9 85 85 A T T 3 S+ 0 0 46 -2,-0.2 112,-0.6 1,-0.2 109,-0.2 -0.325 105.9 21.0 -58.2 143.2 16.6 50.2 103.5 86 86 A G T 3 S+ 0 0 0 107,-2.7 100,-2.3 1,-0.2 2,-0.3 0.543 100.5 100.2 79.8 16.0 14.0 53.0 104.1 87 87 A I E < -J 185 0B 0 -3,-1.1 25,-2.5 106,-0.4 26,-0.4 -0.815 51.2-148.3-129.5 167.0 13.1 52.4 107.8 88 88 A V E -JK 184 111B 0 96,-2.3 96,-2.1 -2,-0.3 2,-0.4 -0.996 3.3-167.6-135.6 137.4 13.8 53.7 111.2 89 89 A S E -JK 183 110B 0 21,-1.8 21,-3.0 -2,-0.4 2,-0.3 -0.986 30.3-179.3-115.1 136.9 13.9 52.0 114.6 90 90 A S E - 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