==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 22-NOV-10 3POC . COMPND 2 MOLECULE: ALPHA-GLUCOSIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RUMINOCOCCUS OBEUM; . AUTHOR K.TAN,C.TESAR,R.WILTON,L.KEIGHER,G.BABNIGG,A.JOACHIMIAK,MIDW . 1328 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 44743.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 907 68.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 74 5.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 222 16.7 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 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 145 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 158 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 258 19.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 0.9 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 2 4 2 4 2 0 0 3 3 0 0 0 0 0 0 0 0 0 2 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 12 2 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 PARALLEL BRIDGES PER LADDER . 7 7 7 8 8 9 1 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 . 8 0 4 5 5 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 0 A A 0 0 136 0, 0.0 3,-0.1 0, 0.0 136,-0.0 0.000 360.0 360.0 360.0 -18.5 -61.3 -10.2 70.3 2 1 A M + 0 0 82 1,-0.1 135,-2.2 134,-0.0 2,-0.4 0.403 360.0 51.5-101.7 -3.9 -60.4 -8.2 67.2 3 2 A I E -A 136 0A 10 133,-0.2 2,-0.3 144,-0.0 133,-0.2 -0.999 65.4-174.3-139.1 136.0 -57.8 -10.8 66.3 4 3 A R E -A 135 0A 53 131,-1.8 131,-2.1 -2,-0.4 2,-0.5 -0.880 17.0-135.2-128.1 158.7 -57.9 -14.6 65.9 5 4 A K E -Ab 134 23A 2 17,-0.9 19,-3.0 -2,-0.3 2,-0.7 -0.960 9.6-164.8-120.7 122.0 -55.5 -17.4 65.2 6 5 A Y E -A 133 0A 8 127,-2.9 127,-2.1 -2,-0.5 2,-0.3 -0.908 14.5-155.7-105.8 111.4 -56.1 -20.2 62.8 7 6 A R E -A 132 0A 109 -2,-0.7 2,-0.4 17,-0.3 125,-0.2 -0.682 8.7-170.0 -90.0 138.9 -53.7 -23.1 63.3 8 7 A Y E -A 131 0A 40 123,-2.4 123,-1.4 -2,-0.3 -2,-0.0 -0.997 55.6 -36.3-127.6 130.5 -52.8 -25.5 60.5 9 8 A G S S- 0 0 57 -2,-0.4 121,-0.2 121,-0.2 -2,-0.0 -0.239 108.6 -39.3 58.5-141.7 -50.9 -28.7 61.1 10 9 A A - 0 0 79 -3,-0.1 -1,-0.2 122,-0.0 120,-0.1 -0.744 69.2-157.4-122.2 84.0 -48.1 -28.5 63.7 11 10 A P - 0 0 24 0, 0.0 120,-0.2 0, 0.0 2,-0.1 -0.353 20.0-116.3 -67.2 132.6 -46.5 -25.1 63.3 12 11 A F - 0 0 60 118,-0.4 2,-0.8 -2,-0.1 118,-0.0 -0.434 36.6-113.2 -57.2 137.2 -42.9 -24.5 64.6 13 12 A D + 0 0 112 1,-0.2 -1,-0.1 -2,-0.1 93,-0.0 -0.699 37.9 176.6 -81.8 109.7 -43.1 -21.8 67.3 14 13 A T - 0 0 2 -2,-0.8 -1,-0.2 91,-0.0 92,-0.0 0.644 34.1-135.4 -86.0 -17.3 -41.3 -18.7 66.0 15 14 A E + 0 0 77 1,-0.0 -2,-0.1 395,-0.0 -1,-0.0 0.757 59.6 138.5 62.9 26.0 -42.1 -16.6 69.0 16 15 A A + 0 0 0 2,-0.0 2,-0.3 395,-0.0 -1,-0.0 0.951 57.3 66.0 -60.5 -50.4 -43.0 -13.7 66.7 17 16 A L - 0 0 25 1,-0.1 135,-0.3 2,-0.0 134,-0.1 -0.557 59.4-167.8 -79.9 138.1 -46.0 -12.9 68.9 18 17 A T S S+ 0 0 86 133,-2.2 2,-0.4 -2,-0.3 134,-0.2 0.726 77.2 66.8 -88.0 -27.6 -45.5 -11.6 72.4 19 18 A E S S- 0 0 64 132,-1.8 2,-0.6 134,-0.0 -1,-0.1 -0.815 84.1-127.7-103.2 132.6 -49.2 -12.1 73.2 20 19 A K - 0 0 158 -2,-0.4 2,-0.4 -3,-0.0 -2,-0.0 -0.662 25.4-169.4 -79.3 119.3 -50.8 -15.5 73.4 21 20 A I - 0 0 20 -2,-0.6 2,-0.1 130,-0.0 -17,-0.1 -0.911 20.3-123.1-108.0 137.4 -53.9 -15.8 71.2 22 21 A E - 0 0 168 -2,-0.4 -17,-0.9 1,-0.1 2,-0.3 -0.410 33.4 -95.0 -78.6 155.7 -56.1 -18.8 71.4 23 22 A T B -b 5 0A 47 -19,-0.1 -17,-0.2 -2,-0.1 -1,-0.1 -0.518 37.3-133.3 -74.7 129.4 -57.0 -21.1 68.5 24 23 A A - 0 0 17 -19,-3.0 -17,-0.3 -2,-0.3 -1,-0.1 -0.295 12.6-163.4 -76.3 165.3 -60.2 -20.3 66.5 25 24 A E + 0 0 164 2,-0.1 -1,-0.1 -19,-0.1 3,-0.1 0.678 56.5 93.6-119.6 -36.5 -62.7 -23.0 65.5 26 25 A E S S- 0 0 104 1,-0.1 -2,-0.0 3,-0.0 0, 0.0 -0.060 89.6 -82.0 -55.8 161.5 -64.9 -21.4 62.8 27 26 A A - 0 0 89 1,-0.2 -1,-0.1 2,-0.1 -2,-0.1 -0.179 67.1 -74.1 -57.0 160.2 -64.1 -21.8 59.1 28 27 A F - 0 0 28 1,-0.1 -1,-0.2 -3,-0.1 5,-0.1 -0.469 46.2-136.2 -65.0 131.1 -61.4 -19.4 57.8 29 28 A P S S+ 0 0 48 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.770 76.3 36.6 -64.2 -37.8 -63.1 -16.0 57.5 30 29 A Y S S- 0 0 47 13,-0.0 12,-0.1 2,-0.0 -2,-0.0 -0.918 107.1 -21.2-125.6 147.6 -61.9 -14.8 54.1 31 30 A G S S- 0 0 40 -2,-0.3 2,-0.4 13,-0.1 12,-0.2 -0.131 89.6 -58.0 62.5-156.0 -61.1 -16.4 50.7 32 31 A E E -F 42 0B 149 10,-2.3 10,-2.6 2,-0.0 2,-0.4 -0.978 38.8-148.2-128.4 141.3 -60.4 -20.2 50.4 33 32 A I E -F 41 0B 44 -2,-0.4 2,-0.3 8,-0.2 8,-0.2 -0.847 16.9-174.0-103.7 144.4 -57.8 -22.4 52.0 34 33 A S E +F 40 0B 55 6,-1.8 6,-2.0 -2,-0.4 -2,-0.0 -0.987 23.9 178.6-138.0 148.1 -56.3 -25.4 50.3 35 34 A Q > + 0 0 101 -2,-0.3 3,-1.0 4,-0.2 94,-0.1 0.343 60.2 101.1-124.7 -0.5 -54.0 -28.2 51.4 36 35 A K T 3 S+ 0 0 171 1,-0.3 2,-0.5 4,-0.1 3,-0.1 0.929 96.6 26.3 -51.2 -53.7 -54.0 -30.2 48.2 37 36 A E T 3 S- 0 0 150 3,-0.0 2,-0.8 1,-0.0 -1,-0.3 -0.578 133.7 -73.4-112.0 68.5 -50.6 -28.8 47.1 38 37 A G S < S- 0 0 22 -3,-1.0 2,-0.3 -2,-0.5 89,-0.2 -0.736 98.2 -28.0 80.8-112.8 -49.0 -28.0 50.4 39 38 A F E + G 0 126B 1 87,-2.5 87,-2.1 -2,-0.8 2,-0.3 -1.000 62.9 170.7-140.2 141.3 -50.9 -24.9 51.6 40 39 A A E -FG 34 125B 12 -6,-2.0 -6,-1.8 -2,-0.3 2,-0.5 -0.919 17.4-163.5-155.9 125.1 -52.6 -22.1 49.7 41 40 A F E -FG 33 124B 0 83,-3.1 83,-2.6 -2,-0.3 2,-0.4 -0.940 18.0-169.4-104.9 127.3 -54.8 -19.1 50.6 42 41 A T E +FG 32 123B 45 -10,-2.6 -10,-2.3 -2,-0.5 2,-0.4 -0.971 8.4 174.3-124.2 129.4 -56.7 -17.6 47.7 43 42 A Y E - G 0 122B 28 79,-2.8 79,-3.2 -2,-0.4 2,-0.8 -0.993 26.6-137.9-139.9 128.1 -58.6 -14.3 47.7 44 43 A I E - G 0 121B 100 -2,-0.4 77,-0.2 77,-0.2 2,-0.2 -0.775 27.2-147.0 -86.7 110.7 -60.3 -12.4 44.9 45 44 A M - 0 0 5 75,-2.7 2,-0.2 -2,-0.8 51,-0.0 -0.494 14.2-117.5 -75.4 142.5 -59.5 -8.7 45.4 46 45 A D > - 0 0 46 -2,-0.2 3,-1.8 52,-0.1 -1,-0.1 -0.509 35.5-107.2 -71.0 151.9 -62.0 -6.0 44.5 47 46 A E T 3 S+ 0 0 140 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.1 0.771 118.8 46.3 -56.4 -31.1 -60.6 -3.7 41.7 48 47 A D T 3 S+ 0 0 56 2,-0.1 -1,-0.3 0, 0.0 47,-0.0 0.511 84.2 123.9 -91.1 -6.9 -60.1 -0.8 44.1 49 48 A D < - 0 0 2 -3,-1.8 2,-0.4 47,-0.1 47,-0.2 -0.233 46.3-155.9 -54.7 139.4 -58.4 -2.9 46.9 50 49 A I E -C 95 0A 9 45,-3.1 45,-3.0 13,-0.0 2,-0.6 -0.927 5.6-144.9-112.6 146.0 -55.0 -1.7 48.0 51 50 A V E -C 94 0A 0 -2,-0.4 12,-3.1 43,-0.2 13,-0.3 -0.921 18.0-175.5-120.3 114.3 -52.6 -4.2 49.6 52 51 A Y E +C 93 0A 8 41,-2.3 41,-2.5 -2,-0.6 2,-0.3 -0.628 36.4 41.4 -98.2 157.8 -50.2 -3.0 52.4 53 52 A G E +C 92 0A 0 8,-0.3 39,-0.2 39,-0.2 4,-0.1 -0.780 29.0 128.6 122.6-158.3 -47.4 -4.8 54.2 54 53 A L - 0 0 4 37,-2.8 35,-0.3 -2,-0.3 38,-0.1 0.541 56.5-143.9 73.1 11.7 -44.5 -7.1 53.6 55 54 A G S S+ 0 0 1 383,-0.5 2,-1.7 36,-0.2 384,-0.3 0.006 78.3 21.6 42.4-124.2 -42.1 -4.9 55.4 56 55 A E S S+ 0 0 2 382,-0.2 31,-0.5 383,-0.1 2,-0.3 -0.588 95.8 121.5 -76.6 87.0 -38.7 -5.0 53.7 57 56 A S - 0 0 15 -2,-1.7 27,-0.1 -4,-0.1 381,-0.1 -0.908 62.3 -80.5-139.7 171.2 -39.7 -6.3 50.3 58 57 A N S S+ 0 0 7 -2,-0.3 2,-0.1 24,-0.2 -1,-0.1 -0.105 81.0 9.4 -71.0 164.4 -39.3 -5.1 46.7 59 58 A R S S- 0 0 19 20,-0.0 4,-0.1 2,-0.0 -2,-0.1 -0.335 94.1 -12.3 75.6-142.9 -41.4 -2.5 44.8 60 59 A G - 0 0 10 2,-0.4 -3,-0.1 4,-0.2 1167,-0.0 -0.058 57.9-103.1 -97.4-173.4 -44.1 -0.1 46.1 61 60 A I S S+ 0 0 4 1,-0.1 2,-0.8 481,-0.1 -8,-0.3 0.927 115.1 58.8 -75.1 -46.6 -46.3 0.6 49.1 62 61 A N S S- 0 0 6 1,-0.1 -2,-0.4 1164,-0.1 -10,-0.2 -0.784 80.1-161.6 -78.5 111.5 -49.3 -0.9 47.4 63 62 A K > + 0 0 3 -12,-3.1 3,-0.5 -2,-0.8 51,-0.2 0.611 47.1 121.8 -77.4 -13.3 -47.9 -4.4 46.8 64 63 A R T 3 + 0 0 24 -13,-0.3 51,-0.2 1,-0.2 -4,-0.2 -0.131 57.3 43.7 -50.8 143.8 -50.4 -5.3 44.1 65 64 A G T 3 S+ 0 0 4 49,-2.3 2,-0.3 1,-0.3 -1,-0.2 0.604 103.5 49.3 99.2 14.8 -49.1 -6.3 40.7 66 65 A Y E < S-H 114 0B 2 48,-1.5 48,-1.6 -3,-0.5 50,-0.5 -0.937 76.8 -91.4-162.6-169.5 -46.2 -8.6 41.5 67 66 A C E -H 113 0B 6 -2,-0.3 2,-0.4 46,-0.2 46,-0.2 -0.952 27.6-172.7-121.4 129.9 -44.8 -11.6 43.4 68 67 A Y E -H 112 0B 5 44,-2.5 44,-3.4 -2,-0.4 2,-0.5 -0.988 4.2-165.2-126.1 125.7 -43.0 -11.5 46.8 69 68 A I E -H 111 0B 29 14,-2.6 2,-1.0 -2,-0.4 42,-0.2 -0.939 16.0-141.2-116.9 117.0 -41.3 -14.5 48.3 70 69 A S E +H 110 0B 6 40,-3.0 40,-1.6 -2,-0.5 2,-0.2 -0.670 56.4 122.5 -79.1 106.0 -40.4 -14.5 52.0 71 70 A N - 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0 0 0 0, 0.0 -2,-0.3 0, 0.0 2,-0.2 0.565 49.1-144.7 -83.9 149.9 -27.0 -16.9 56.7 313 312 A A < - 0 0 0 -4,-1.9 2,-0.4 -2,-0.1 -74,-0.0 -0.578 13.8-166.1 -80.0 137.7 -25.0 -16.0 53.6 314 313 A I - 0 0 0 -2,-0.2 39,-2.8 1,-0.1 -43,-0.2 -0.979 20.1-173.4-128.8 117.9 -23.0 -18.9 52.0 315 314 A F S S- 0 0 37 -45,-2.5 2,-0.2 -2,-0.4 -44,-0.1 0.853 79.5 -43.1 -73.4 -35.1 -20.3 -18.3 49.4 316 315 A Y E -U 270 0F 23 -46,-0.7 -46,-2.7 36,-0.1 -1,-0.4 -0.828 56.1-121.7 178.2 156.4 -20.2 -22.1 49.0 317 316 A S E > -U 269 0F 1 -2,-0.2 4,-2.2 34,-0.2 -48,-0.2 -0.471 36.1-105.0 -95.5 173.6 -20.2 -25.3 51.1 318 317 A S H > S+ 0 0 50 -50,-0.9 4,-1.9 2,-0.2 5,-0.2 0.867 124.7 49.8 -63.1 -35.8 -17.6 -28.0 51.1 319 318 A E H > S+ 0 0 51 -51,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.921 111.6 47.2 -69.1 -43.8 -20.0 -30.1 49.1 320 319 A G H > S+ 0 0 2 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.884 109.2 54.3 -64.7 -39.9 -20.6 -27.4 46.6 321 320 A L H X S+ 0 0 34 -4,-2.2 4,-3.0 2,-0.2 5,-0.3 0.961 109.9 45.9 -59.2 -53.8 -16.9 -26.6 46.2 322 321 A A H X S+ 0 0 60 -4,-1.9 4,-1.9 1,-0.2 -1,-0.2 0.878 111.5 52.6 -58.6 -42.2 -16.1 -30.2 45.3 323 322 A E H X S+ 0 0 73 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.905 112.8 45.3 -58.2 -43.0 -19.0 -30.4 42.9 324 323 A A H X S+ 0 0 0 -4,-2.5 4,-2.8 2,-0.2 -2,-0.2 0.918 111.5 50.2 -69.5 -43.3 -17.7 -27.2 41.2 325 324 A K H X S+ 0 0 29 -4,-3.0 4,-1.8 1,-0.2 -1,-0.2 0.846 112.3 49.7 -63.2 -32.2 -14.1 -28.3 41.0 326 325 A E H X S+ 0 0 140 -4,-1.9 4,-1.8 -5,-0.3 -1,-0.2 0.919 111.3 46.8 -71.6 -43.6 -15.3 -31.6 39.5 327 326 A F H X S+ 0 0 51 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.896 110.8 54.4 -65.7 -37.1 -17.4 -29.9 36.9 328 327 A A H X S+ 0 0 0 -4,-2.8 4,-3.2 1,-0.2 -1,-0.2 0.888 104.9 53.0 -61.4 -42.6 -14.5 -27.6 36.2 329 328 A G H X S+ 0 0 5 -4,-1.8 4,-1.5 2,-0.2 -1,-0.2 0.910 109.8 48.8 -59.5 -44.0 -12.2 -30.6 35.6 330 329 A E H >< S+ 0 0 111 -4,-1.8 3,-0.6 2,-0.2 4,-0.4 0.969 113.2 46.1 -57.7 -56.5 -14.7 -32.0 33.1 331 330 A F H >< S+ 0 0 0 -4,-2.6 3,-1.8 1,-0.2 -2,-0.2 0.930 105.7 62.8 -50.7 -48.8 -15.0 -28.6 31.3 332 331 A A H 3< S+ 0 0 24 -4,-3.2 -1,-0.2 1,-0.3 -2,-0.2 0.855 115.6 28.8 -47.2 -45.1 -11.2 -28.3 31.3 333 332 A K T << S+ 0 0 150 -4,-1.5 2,-1.4 -3,-0.6 -1,-0.3 0.164 80.5 126.8-111.7 21.2 -10.7 -31.4 29.1 334 333 A D < + 0 0 13 -3,-1.8 3,-0.4 -4,-0.4 5,-0.1 -0.634 25.6 168.0 -73.5 95.7 -13.9 -31.4 27.1 335 334 A T + 0 0 118 -2,-1.4 -1,-0.2 1,-0.2 -4,-0.0 0.855 69.8 60.8 -78.0 -33.6 -12.4 -31.6 23.7 336 335 A E S S- 0 0 138 -3,-0.2 -1,-0.2 1,-0.1 -2,-0.1 0.511 108.7-120.0 -72.8 -5.2 -15.7 -32.4 21.9 337 336 A G S S+ 0 0 35 -3,-0.4 -2,-0.1 -6,-0.1 3,-0.1 0.871 72.1 133.4 66.6 37.0 -17.2 -29.1 23.1 338 337 A K + 0 0 153 1,-0.2 2,-0.7 -7,-0.1 -7,-0.1 0.713 61.0 62.5 -87.5 -24.2 -20.0 -30.8 25.0 339 338 A I S S- 0 0 26 -8,-0.1 -1,-0.2 -9,-0.1 -5,-0.1 -0.891 80.4-155.2-105.1 105.7 -19.5 -28.6 28.0 340 339 A H >> - 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