==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE/LYASE INHIBITOR 17-JUL-09 3IBU . COMPND 2 MOLECULE: CARBONIC ANHYDRASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR V.ALTERIO,G.DE SIMONE . 258 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12086.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 159 61.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 7.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 56 21.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.8 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 0.8 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 . 2 0.8 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 . 22 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 16 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 1 0 1 1 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 . 1 2 1 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 0 PARALLEL BRIDGES PER LADDER . 2 3 1 1 1 1 0 1 1 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 1 0 0 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 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 3 A H 0 0 187 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 74.1 13.2 -0.9 7.5 2 4 A H - 0 0 119 1,-0.1 0, 0.0 0, 0.0 0, 0.0 -0.397 360.0 -94.6 -78.5 154.0 9.6 0.1 8.2 3 5 A W + 0 0 41 -2,-0.1 2,-0.2 1,-0.1 7,-0.2 -0.294 60.4 135.9 -67.3 154.1 7.6 -1.4 11.1 4 6 A G - 0 0 6 5,-2.8 10,-0.1 2,-0.2 58,-0.1 -0.773 63.7 -79.7-164.9-149.5 5.4 -4.4 10.3 5 7 A Y S S+ 0 0 37 -2,-0.2 5,-0.2 5,-0.2 237,-0.1 0.061 84.3 108.2-124.4 22.5 4.4 -7.8 11.6 6 8 A G S > S- 0 0 38 1,-0.1 4,-1.6 4,-0.1 3,-0.4 -0.326 85.1 -92.7 -93.6 179.9 7.3 -9.9 10.4 7 9 A K T 4 S+ 0 0 180 1,-0.2 -1,-0.1 2,-0.2 5,-0.1 0.829 123.5 34.2 -61.7 -35.4 10.2 -11.5 12.2 8 10 A H T 4 S+ 0 0 120 1,-0.1 -1,-0.2 5,-0.0 -3,-0.0 0.511 132.0 27.1-102.0 -3.5 12.5 -8.6 11.8 9 11 A N T 4 S+ 0 0 45 -3,-0.4 -5,-2.8 -6,-0.1 -2,-0.2 0.254 96.0 114.4-138.0 10.0 10.1 -5.6 12.0 10 12 A G S >X S- 0 0 2 -4,-1.6 3,-2.7 -5,-0.2 4,-1.0 0.096 84.8 -64.6 -75.6-172.4 7.3 -7.1 14.1 11 13 A P T 34 S+ 0 0 27 0, 0.0 4,-0.4 0, 0.0 3,-0.2 0.750 128.2 57.9 -42.9 -39.4 5.8 -6.2 17.6 12 14 A E T 34 S+ 0 0 144 1,-0.2 -2,-0.1 2,-0.1 -5,-0.0 0.552 109.7 46.3 -75.6 -4.8 9.0 -7.3 19.5 13 15 A H T X4 S+ 0 0 60 -3,-2.7 3,-1.8 2,-0.1 4,-0.5 0.637 87.0 87.5-105.9 -23.2 11.0 -4.7 17.5 14 16 A W G >X S+ 0 0 5 -4,-1.0 4,-2.6 1,-0.3 3,-0.7 0.760 73.7 70.6 -49.9 -35.1 8.7 -1.7 17.7 15 17 A H G 34 S+ 0 0 65 -4,-0.4 -1,-0.3 1,-0.2 7,-0.1 0.730 87.6 66.1 -59.7 -23.8 10.1 -0.4 21.0 16 18 A K G <4 S+ 0 0 127 -3,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.931 116.9 23.7 -65.9 -45.4 13.3 0.7 19.3 17 19 A D T <4 S+ 0 0 125 -3,-0.7 -2,-0.2 -4,-0.5 -1,-0.2 0.738 136.1 38.3 -89.1 -25.6 11.7 3.4 17.2 18 20 A F >< - 0 0 54 -4,-2.6 3,-2.6 1,-0.1 -1,-0.2 -0.713 65.3-179.2-128.9 80.7 8.7 3.8 19.6 19 21 A P G > S+ 0 0 98 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 0.723 76.5 75.6 -50.1 -27.0 9.9 3.5 23.2 20 22 A I G > S+ 0 0 55 1,-0.3 3,-2.8 179,-0.2 -5,-0.1 0.638 70.1 89.4 -64.4 -11.1 6.3 4.0 24.5 21 23 A A G < S+ 0 0 5 -3,-2.6 -1,-0.3 1,-0.3 -6,-0.1 0.761 91.4 44.6 -56.0 -25.8 5.8 0.3 23.3 22 24 A K G < S+ 0 0 142 -3,-1.9 -1,-0.3 -4,-0.1 -2,-0.2 -0.010 96.8 134.0-107.0 26.9 7.0 -0.6 26.9 23 25 A G S < S- 0 0 15 -3,-2.8 3,-0.5 1,-0.1 -3,-0.1 0.100 70.2-101.7 -69.7-176.9 4.7 2.1 28.4 24 26 A E S S+ 0 0 121 1,-0.2 226,-0.3 225,-0.1 -1,-0.1 0.595 113.3 32.5 -85.1 -14.2 2.4 2.1 31.3 25 27 A R S S+ 0 0 47 224,-0.1 -1,-0.2 168,-0.1 2,-0.2 -0.337 79.9 157.0-141.2 58.6 -0.9 1.9 29.4 26 28 A Q - 0 0 2 -3,-0.5 220,-0.2 221,-0.4 170,-0.1 -0.519 31.8-100.0 -86.6 151.9 -0.2 -0.2 26.2 27 29 A S S S+ 0 0 0 168,-0.5 2,-0.2 -2,-0.2 -2,-0.0 -0.880 78.3 39.6-125.0 157.4 -2.8 -2.1 24.2 28 30 A P + 0 0 0 0, 0.0 218,-2.7 0, 0.0 2,-0.3 0.583 65.8 176.8 -80.1-178.5 -4.1 -4.7 23.6 29 31 A V - 0 0 1 216,-0.3 77,-1.2 -2,-0.2 2,-0.4 -0.939 35.9-100.0-142.4 161.4 -4.4 -6.6 26.9 30 32 A D E -a 106 0A 31 216,-0.4 2,-0.8 -2,-0.3 77,-0.2 -0.696 34.5-136.6 -82.6 136.5 -5.9 -9.9 28.0 31 33 A I E -a 107 0A 0 75,-3.2 77,-2.3 -2,-0.4 2,-1.1 -0.852 10.7-157.8 -99.2 106.4 -9.3 -9.4 29.5 32 34 A D >> - 0 0 67 -2,-0.8 4,-1.8 75,-0.2 3,-0.6 -0.746 5.7-162.6 -83.2 101.1 -9.6 -11.5 32.7 33 35 A T T 34 S+ 0 0 41 -2,-1.1 -1,-0.2 1,-0.2 222,-0.0 0.775 85.8 51.4 -57.7 -31.3 -13.4 -11.8 32.9 34 36 A H T 34 S+ 0 0 170 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.1 0.805 113.1 44.6 -78.4 -27.9 -13.3 -12.9 36.6 35 37 A T T <4 S+ 0 0 106 -3,-0.6 -2,-0.2 2,-0.1 -1,-0.2 0.717 91.1 99.1 -86.4 -23.8 -11.1 -10.0 37.6 36 38 A A < - 0 0 17 -4,-1.8 2,-0.4 218,-0.1 218,-0.2 -0.396 68.1-143.6 -63.3 139.4 -13.1 -7.4 35.6 37 39 A K E -c 254 0B 139 216,-1.8 218,-2.7 -2,-0.1 2,-0.1 -0.908 12.8-115.1-115.6 136.8 -15.5 -5.5 37.9 38 40 A Y E -c 255 0B 78 -2,-0.4 218,-0.2 216,-0.2 220,-0.1 -0.433 31.0-150.8 -62.9 132.5 -19.0 -4.2 37.1 39 41 A D > - 0 0 32 216,-2.5 3,-1.4 -2,-0.1 -1,-0.1 -0.910 16.2-171.1-115.1 107.7 -18.9 -0.4 37.3 40 42 A P T 3 S+ 0 0 97 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.720 83.8 68.5 -66.0 -22.3 -22.2 1.3 38.3 41 43 A S T 3 S+ 0 0 79 2,-0.0 2,-0.3 40,-0.0 -2,-0.0 0.577 75.2 107.4 -75.3 -8.9 -20.7 4.7 37.5 42 44 A L < - 0 0 28 -3,-1.4 3,-0.1 213,-0.2 38,-0.0 -0.564 64.3-142.9 -74.0 129.1 -20.8 3.8 33.8 43 45 A K - 0 0 141 37,-1.6 37,-0.4 -2,-0.3 39,-0.1 -0.410 39.3 -71.9 -85.1 164.9 -23.5 5.6 31.8 44 46 A P - 0 0 117 0, 0.0 36,-0.6 0, 0.0 2,-0.2 -0.336 53.8-118.6 -58.9 135.6 -25.4 4.0 29.0 45 47 A L E -D 79 0B 26 34,-0.3 2,-0.5 141,-0.1 34,-0.2 -0.566 26.9-157.7 -76.7 139.4 -23.3 3.5 25.9 46 48 A S E +D 78 0B 34 32,-3.2 32,-2.3 -2,-0.2 2,-0.6 -0.955 14.8 179.0-125.8 114.7 -24.5 5.4 22.8 47 49 A V E +D 77 0B 31 -2,-0.5 2,-0.6 30,-0.2 30,-0.2 -0.944 6.1 177.6-114.0 107.6 -23.5 4.3 19.3 48 50 A S E +D 76 0B 40 28,-2.7 28,-1.8 -2,-0.6 3,-0.2 -0.816 19.2 147.9-116.6 91.9 -25.2 6.6 16.8 49 51 A Y > + 0 0 4 -2,-0.6 3,-1.7 26,-0.2 130,-0.2 0.244 35.3 112.0-105.7 10.5 -24.1 5.7 13.2 50 52 A D T 3 S+ 0 0 85 1,-0.3 -1,-0.2 128,-0.1 24,-0.0 0.846 86.0 36.7 -52.3 -40.9 -27.3 6.6 11.4 51 53 A Q T 3 S+ 0 0 118 -3,-0.2 -1,-0.3 2,-0.0 -2,-0.1 0.207 84.4 141.6-100.0 15.6 -25.7 9.5 9.6 52 54 A A < - 0 0 20 -3,-1.7 2,-0.5 22,-0.1 18,-0.1 -0.309 33.3-162.7 -60.3 135.9 -22.3 7.9 9.0 53 55 A T - 0 0 42 16,-0.3 16,-2.7 122,-0.1 2,-0.1 -0.899 0.4-160.9-127.9 104.1 -20.8 8.8 5.6 54 56 A S E +E 68 0B 0 -2,-0.5 121,-0.7 122,-0.3 14,-0.3 -0.428 11.2 177.6 -77.2 155.7 -18.0 6.6 4.3 55 57 A L E - 0 0 76 12,-2.8 118,-1.9 1,-0.4 2,-0.3 0.661 54.2 -5.2-127.4 -41.3 -15.8 7.9 1.6 56 58 A R E -EF 67 172B 81 11,-0.8 11,-3.1 116,-0.3 -1,-0.4 -0.985 47.9-135.0-157.5 161.7 -13.0 5.5 0.7 57 59 A I E -EF 66 171B 0 114,-2.3 114,-2.1 -2,-0.3 2,-0.4 -0.979 27.1-169.5-123.2 136.3 -11.2 2.3 1.5 58 60 A L E -EF 65 170B 33 7,-2.2 7,-2.6 -2,-0.4 2,-0.8 -0.986 25.4-145.3-135.1 137.3 -7.4 2.1 1.7 59 61 A N E +E 64 0B 0 110,-2.8 109,-2.7 -2,-0.4 5,-0.2 -0.879 21.8 179.9 -94.7 109.7 -4.8 -0.7 1.9 60 62 A N - 0 0 55 3,-1.9 4,-0.1 -2,-0.8 -1,-0.1 0.274 53.7 -99.4 -96.5 12.1 -2.1 1.0 4.0 61 63 A G S S+ 0 0 7 2,-0.5 3,-0.1 166,-0.2 106,-0.1 0.400 118.3 54.5 88.5 -3.4 0.3 -1.9 4.0 62 64 A H S S- 0 0 32 1,-0.6 2,-0.3 -58,-0.1 166,-0.1 0.557 124.5 -33.2-128.8 -32.1 -0.7 -3.1 7.5 63 65 A A S S- 0 0 6 -5,-0.1 -3,-1.9 165,-0.1 -1,-0.6 -0.857 72.0 -85.6-168.0-167.3 -4.5 -3.4 7.2 64 66 A F E -E 59 0B 0 -2,-0.3 2,-0.5 -5,-0.2 29,-0.4 -0.982 32.9-149.4-123.9 137.0 -7.3 -1.7 5.2 65 67 A N E -E 58 0B 21 -7,-2.6 -7,-2.2 -2,-0.4 2,-0.8 -0.904 6.3-155.4-108.2 129.0 -9.1 1.4 6.4 66 68 A V E -EG 57 91B 0 25,-2.8 25,-1.6 -2,-0.5 2,-0.2 -0.916 30.1-152.9 -98.8 111.6 -12.7 2.3 5.7 67 69 A E E -EG 56 90B 45 -11,-3.1 -12,-2.8 -2,-0.8 -11,-0.8 -0.617 10.4-157.0 -93.2 148.6 -12.6 6.1 6.0 68 70 A F E -E 54 0B 9 21,-2.4 2,-0.9 -14,-0.3 -14,-0.2 -0.868 28.0-109.1-122.4 153.7 -15.4 8.4 7.0 69 71 A D + 0 0 45 -16,-2.7 3,-0.3 -2,-0.3 -16,-0.3 -0.740 37.9 174.7 -80.5 108.4 -16.1 12.1 6.4 70 72 A D + 0 0 42 -2,-0.9 -1,-0.1 1,-0.2 17,-0.1 -0.022 47.1 105.5-106.5 29.1 -15.7 13.5 9.9 71 73 A S S S+ 0 0 81 2,-0.1 2,-0.3 56,-0.0 -1,-0.2 0.627 81.5 43.7 -81.7 -15.1 -16.0 17.2 9.0 72 74 A Q S S- 0 0 105 -3,-0.3 2,-2.0 2,-0.1 0, 0.0 -0.871 103.0 -86.1-128.5 162.6 -19.5 17.3 10.5 73 75 A D S S+ 0 0 118 -2,-0.3 2,-0.3 14,-0.1 3,-0.1 -0.471 80.7 123.0 -70.0 83.1 -21.2 16.1 13.6 74 76 A K + 0 0 56 -2,-2.0 14,-0.4 1,-0.3 -25,-0.1 -0.954 54.0 22.4-141.5 158.2 -22.1 12.6 12.4 75 77 A A S S+ 0 0 6 -2,-0.3 13,-2.9 1,-0.2 2,-0.3 0.957 78.6 177.6 46.6 83.8 -21.4 9.0 13.5 76 78 A V E -DH 48 87B 15 -28,-1.8 -28,-2.7 11,-0.2 2,-0.4 -0.888 28.4-154.3-123.7 151.1 -20.7 9.6 17.1 77 79 A L E +DH 47 86B 0 9,-3.0 9,-2.5 -2,-0.3 2,-0.3 -0.971 31.9 145.2-118.7 131.7 -19.9 7.4 20.2 78 80 A K E +D 46 0B 92 -32,-2.3 -32,-3.2 -2,-0.4 7,-0.1 -0.912 30.7 48.2-153.2 179.2 -20.7 8.7 23.6 79 81 A G E > S+D 45 0B 18 5,-0.5 3,-2.1 3,-0.3 -34,-0.3 -0.309 74.3 74.6 78.3-166.1 -21.9 7.5 27.0 80 82 A G T 3 S- 0 0 5 -36,-0.6 -37,-1.6 -37,-0.4 -1,-0.2 -0.400 123.5 -19.0 61.2-130.6 -20.4 4.6 28.9 81 83 A P T 3 S+ 0 0 37 0, 0.0 -1,-0.3 0, 0.0 2,-0.2 0.505 115.0 110.7 -85.8 -3.7 -16.9 5.6 30.3 82 84 A L < - 0 0 13 -3,-2.1 2,-0.6 -39,-0.1 -3,-0.3 -0.487 55.7-154.7 -82.1 140.3 -16.8 8.6 27.9 83 85 A D - 0 0 133 -2,-0.2 2,-0.2 53,-0.1 -1,-0.0 -0.952 69.9 -12.0-110.4 112.9 -17.0 12.2 28.8 84 86 A G S S- 0 0 50 -2,-0.6 -5,-0.5 39,-0.1 2,-0.4 -0.536 101.3 -43.6 96.5-163.7 -18.3 14.2 25.8 85 87 A T - 0 0 47 -2,-0.2 38,-2.4 -7,-0.1 2,-0.4 -0.900 41.4-159.9-115.6 137.8 -18.7 13.1 22.2 86 88 A Y E -HI 77 122B 3 -9,-2.5 -9,-3.0 -2,-0.4 2,-0.4 -0.949 14.0-142.3-116.1 132.7 -16.3 11.1 20.0 87 89 A R E -HI 76 121B 39 34,-2.7 34,-2.1 -2,-0.4 -11,-0.2 -0.797 17.5-118.2-101.3 132.7 -16.5 11.2 16.2 88 90 A L E + I 0 120B 2 -13,-2.9 32,-0.3 -2,-0.4 -14,-0.1 -0.459 37.1 164.6 -67.7 128.5 -16.0 8.2 13.9 89 91 A I E - 0 0 37 30,-2.9 -21,-2.4 1,-0.4 2,-0.3 0.685 60.6 -26.4-114.3 -32.3 -13.0 8.7 11.6 90 92 A Q E -GI 67 119B 37 29,-1.2 29,-2.8 -23,-0.2 -1,-0.4 -0.982 47.3-143.7-172.5 164.0 -12.3 5.1 10.3 91 93 A F E +GI 66 118B 0 -25,-1.6 -25,-2.8 -2,-0.3 2,-0.3 -0.969 21.2 162.4-138.2 155.9 -12.5 1.4 11.0 92 94 A H E - I 0 117B 23 25,-1.7 25,-3.1 -2,-0.3 2,-0.3 -0.935 24.1-122.9-158.1 175.0 -10.2 -1.5 10.2 93 95 A F E - I 0 116B 0 -29,-0.4 2,-0.4 -2,-0.3 -29,-0.2 -0.817 0.9-148.8-127.8 167.4 -9.6 -5.1 11.3 94 96 A H E + I 0 115B 2 21,-1.6 21,-2.2 -2,-0.3 2,-0.3 -0.991 32.1 166.1-131.7 133.0 -6.8 -7.3 12.6 95 97 A W E - I 0 114B 0 -2,-0.4 146,-1.3 19,-0.2 145,-0.8 -0.935 24.7-120.0-147.0 170.5 -6.9 -10.9 11.6 96 98 A G - 0 0 0 17,-1.3 6,-0.1 5,-0.7 3,-0.1 -0.438 25.5-116.4-108.7-178.7 -4.9 -14.1 11.5 97 99 A S S S+ 0 0 41 142,-0.2 2,-0.3 -2,-0.1 5,-0.1 0.598 106.0 32.0 -88.0 -13.9 -3.5 -16.7 9.0 98 100 A L S > S- 0 0 111 3,-0.2 3,-1.6 15,-0.1 -2,-0.2 -0.943 88.6-111.8-139.3 157.1 -5.8 -19.3 10.7 99 101 A D T 3 S+ 0 0 70 -2,-0.3 48,-0.1 1,-0.3 15,-0.1 0.773 109.6 70.8 -61.8 -26.0 -9.2 -19.1 12.4 100 102 A G T 3 S+ 0 0 60 13,-0.1 2,-0.3 2,-0.1 -1,-0.3 0.469 106.9 24.7 -72.3 -2.4 -7.5 -19.8 15.8 101 103 A Q < + 0 0 56 -3,-1.6 -5,-0.7 12,-0.2 -3,-0.2 -0.964 65.5 100.3-153.5 166.4 -5.8 -16.5 16.0 102 104 A G + 0 0 0 1,-0.5 13,-0.3 -2,-0.3 11,-0.2 0.022 53.5 106.0 144.4 -34.5 -6.1 -12.9 14.8 103 105 A S - 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