==== 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 LYASE 31-AUG-05 2AW1 . COMPND 2 MOLECULE: CARBONIC ANHYDRASE II; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.DI FIORE,C.PEDONE,K.D'AMBROSIO,A.SCOZZAFAVA,G.DE SIMONE,C. . 257 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11883.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 165 64.2 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 . 58 22.6 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 . 27 10.5 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 0 2 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 0 177 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 80.2 13.4 -0.8 7.4 2 4 A H - 0 0 132 1,-0.1 0, 0.0 0, 0.0 0, 0.0 -0.523 360.0 -90.5 -90.0 158.2 9.9 0.1 8.4 3 5 A W + 0 0 47 -2,-0.2 2,-0.2 1,-0.1 7,-0.2 -0.212 59.7 136.6 -63.5 154.0 7.8 -1.6 11.2 4 6 A G - 0 0 7 5,-2.9 10,-0.1 2,-0.2 -1,-0.1 -0.767 63.6 -79.6-165.4-148.8 5.6 -4.5 10.3 5 7 A Y S S+ 0 0 36 -2,-0.2 5,-0.2 5,-0.2 237,-0.1 0.142 84.7 108.3-123.7 18.8 4.6 -7.9 11.6 6 8 A G S > S- 0 0 39 4,-0.1 4,-1.5 1,-0.1 3,-0.4 -0.264 84.7 -96.0 -88.6 179.1 7.5 -10.0 10.4 7 9 A K T 4 S+ 0 0 173 1,-0.2 -1,-0.1 2,-0.2 5,-0.0 0.812 122.9 38.6 -65.4 -31.4 10.3 -11.5 12.5 8 10 A H T 4 S+ 0 0 125 1,-0.1 -1,-0.2 5,-0.0 -3,-0.0 0.528 132.3 23.6 -99.1 -6.3 12.7 -8.6 11.9 9 11 A N T 4 S+ 0 0 37 -3,-0.4 -5,-2.9 -6,-0.1 -2,-0.2 0.208 96.7 118.6-140.8 13.2 10.3 -5.7 12.1 10 12 A G S >X S- 0 0 2 -4,-1.5 3,-2.8 -5,-0.2 4,-1.0 0.056 83.5 -67.3 -75.3-174.6 7.4 -7.2 14.2 11 13 A P T 34 S+ 0 0 28 0, 0.0 4,-0.4 0, 0.0 3,-0.2 0.746 128.6 58.9 -43.6 -37.2 5.9 -6.2 17.6 12 14 A E T 34 S+ 0 0 144 1,-0.2 -5,-0.1 2,-0.1 -2,-0.0 0.599 108.9 46.3 -74.7 -8.4 9.1 -7.2 19.5 13 15 A H T X4 S+ 0 0 56 -3,-2.8 3,-1.8 1,-0.1 4,-0.5 0.637 86.6 87.5-104.0 -21.8 11.1 -4.7 17.5 14 16 A W G >X S+ 0 0 5 -4,-1.0 4,-2.7 1,-0.3 3,-0.7 0.771 73.8 70.8 -51.3 -34.5 8.8 -1.7 17.7 15 17 A H G 34 S+ 0 0 68 -4,-0.4 -1,-0.3 1,-0.2 7,-0.1 0.755 87.9 65.6 -58.7 -25.6 10.2 -0.3 21.0 16 18 A K G <4 S+ 0 0 127 -3,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.932 117.2 23.7 -64.7 -45.5 13.4 0.7 19.3 17 19 A D T <4 S+ 0 0 119 -3,-0.7 -2,-0.2 -4,-0.5 -1,-0.2 0.745 137.2 36.2 -88.9 -25.9 11.7 3.3 17.1 18 20 A F >< - 0 0 57 -4,-2.7 3,-2.6 -5,-0.2 -1,-0.2 -0.712 65.5-179.5-129.1 79.5 8.8 3.8 19.4 19 21 A P G > S+ 0 0 98 0, 0.0 3,-1.8 0, 0.0 -4,-0.1 0.703 75.9 76.5 -52.3 -22.0 10.0 3.5 23.1 20 22 A I G > S+ 0 0 53 1,-0.3 3,-2.6 179,-0.2 5,-0.2 0.637 70.5 89.1 -65.9 -10.3 6.4 4.0 24.3 21 23 A A G < S+ 0 0 5 -3,-2.6 -1,-0.3 1,-0.3 -6,-0.1 0.727 90.8 44.4 -57.8 -22.6 5.9 0.4 23.2 22 24 A K G < S+ 0 0 146 -3,-1.8 -1,-0.3 -7,-0.1 -2,-0.2 -0.023 96.5 133.4-109.6 25.8 7.0 -0.5 26.8 23 25 A G S < S- 0 0 15 -3,-2.6 3,-0.4 1,-0.1 -3,-0.1 0.125 70.8-101.4 -68.3-175.3 4.8 2.2 28.3 24 26 A E S S+ 0 0 118 1,-0.2 226,-0.3 225,-0.1 -1,-0.1 0.579 113.4 33.1 -87.7 -12.8 2.4 2.2 31.2 25 27 A R S S+ 0 0 47 -5,-0.2 -1,-0.2 224,-0.1 2,-0.2 -0.310 79.5 155.6-141.6 57.2 -0.8 1.9 29.2 26 28 A Q - 0 0 2 -3,-0.4 220,-0.2 221,-0.4 170,-0.1 -0.502 32.8 -99.4 -85.8 152.5 -0.1 -0.1 26.1 27 29 A S S S+ 0 0 0 168,-0.5 2,-0.2 -2,-0.2 -2,-0.0 -0.883 78.5 39.7-125.8 158.0 -2.7 -2.1 24.1 28 30 A P + 0 0 0 0, 0.0 218,-2.8 0, 0.0 2,-0.3 0.592 65.8 176.6 -80.6-177.9 -4.0 -4.6 23.5 29 31 A V - 0 0 0 216,-0.3 77,-1.2 -2,-0.2 2,-0.4 -0.924 36.0 -99.2-141.4 163.4 -4.3 -6.5 26.8 30 32 A D E -a 106 0A 31 216,-0.4 2,-0.8 -2,-0.3 77,-0.2 -0.728 33.5-138.3 -84.3 136.9 -5.8 -9.8 27.9 31 33 A I E -a 107 0A 0 75,-3.2 77,-2.3 -2,-0.4 2,-1.0 -0.861 10.7-159.4-100.2 103.6 -9.3 -9.3 29.5 32 34 A D >> - 0 0 66 -2,-0.8 4,-1.8 75,-0.2 3,-0.6 -0.761 5.6-161.0 -82.9 104.1 -9.5 -11.5 32.6 33 35 A T T 34 S+ 0 0 41 -2,-1.0 -1,-0.2 1,-0.2 222,-0.0 0.752 86.1 52.7 -61.1 -28.0 -13.3 -11.7 32.9 34 36 A H T 34 S+ 0 0 169 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.1 0.788 112.4 44.6 -79.7 -27.0 -13.2 -12.7 36.5 35 37 A T T <4 S+ 0 0 102 -3,-0.6 -2,-0.2 2,-0.1 -1,-0.2 0.724 91.7 97.7 -87.1 -24.9 -10.9 -9.8 37.5 36 38 A A < - 0 0 17 -4,-1.8 2,-0.4 218,-0.1 218,-0.2 -0.402 67.9-145.1 -64.1 140.4 -12.9 -7.2 35.5 37 39 A K E -c 254 0B 138 216,-1.8 218,-2.5 -2,-0.1 2,-0.1 -0.918 13.9-112.7-118.1 138.1 -15.4 -5.4 37.8 38 40 A Y E -c 255 0B 126 -2,-0.4 218,-0.2 216,-0.2 151,-0.0 -0.396 31.2-152.6 -61.1 134.4 -18.8 -4.0 37.1 39 41 A D > - 0 0 30 216,-2.3 3,-1.4 1,-0.1 -1,-0.1 -0.921 15.9-172.0-118.0 107.5 -18.7 -0.2 37.2 40 42 A P T 3 S+ 0 0 99 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.643 82.7 70.9 -71.0 -13.2 -22.0 1.5 38.2 41 43 A S T 3 S+ 0 0 85 2,-0.1 2,-0.3 40,-0.0 -2,-0.0 0.606 76.0 103.9 -78.3 -10.6 -20.5 4.9 37.3 42 44 A L < - 0 0 27 -3,-1.4 3,-0.1 213,-0.2 213,-0.0 -0.554 65.2-145.1 -74.4 132.6 -20.6 4.0 33.6 43 45 A K E -D 80 0B 145 37,-1.7 37,-0.6 -2,-0.3 39,-0.1 -0.492 39.7 -70.0 -91.6 164.6 -23.4 5.6 31.7 44 46 A P E - 0 0 117 0, 0.0 36,-0.7 0, 0.0 2,-0.3 -0.273 53.7-118.1 -55.8 138.5 -25.3 4.0 28.9 45 47 A L E -D 79 0B 23 34,-0.3 2,-0.5 -3,-0.1 34,-0.2 -0.637 26.7-158.5 -80.2 135.3 -23.2 3.5 25.8 46 48 A S E -D 78 0B 41 32,-3.2 32,-2.5 -2,-0.3 2,-0.7 -0.948 13.4-179.5-121.4 113.2 -24.5 5.4 22.7 47 49 A V E +D 77 0B 32 -2,-0.5 2,-0.8 30,-0.2 30,-0.2 -0.915 6.5 179.6-111.3 102.4 -23.4 4.3 19.2 48 50 A S E +D 76 0B 39 28,-2.7 28,-2.1 -2,-0.7 3,-0.2 -0.796 20.9 146.7-109.6 91.5 -25.1 6.7 16.7 49 51 A Y > + 0 0 3 -2,-0.8 3,-1.6 26,-0.2 130,-0.2 0.231 34.5 111.2-106.4 11.3 -24.0 5.6 13.2 50 52 A D T 3 S+ 0 0 83 1,-0.3 -1,-0.1 24,-0.2 25,-0.1 0.839 86.2 36.6 -55.7 -38.1 -27.3 6.5 11.4 51 53 A Q T 3 S+ 0 0 116 23,-0.3 24,-0.3 -3,-0.2 -1,-0.3 0.204 83.8 141.6-102.0 17.0 -25.7 9.4 9.5 52 54 A A < - 0 0 19 -3,-1.6 2,-0.5 22,-0.2 18,-0.1 -0.350 33.1-163.8 -60.4 131.6 -22.3 7.8 9.0 53 55 A T - 0 0 41 16,-0.3 16,-2.6 122,-0.1 2,-0.1 -0.914 2.0-158.5-125.1 105.3 -20.9 8.6 5.5 54 56 A S E +E 68 0B 0 -2,-0.5 121,-0.7 122,-0.3 14,-0.3 -0.416 13.2 176.6 -76.5 156.7 -18.1 6.5 4.3 55 57 A L E - 0 0 77 12,-2.9 118,-1.9 1,-0.4 2,-0.3 0.654 53.4 -2.9-129.4 -41.3 -15.8 7.8 1.5 56 58 A R E -EF 67 172B 83 11,-0.9 11,-3.4 116,-0.3 2,-0.4 -0.990 46.9-137.6-157.3 159.5 -13.0 5.5 0.7 57 59 A I E -EF 66 171B 0 114,-2.4 114,-2.1 -2,-0.3 2,-0.4 -0.980 27.0-171.6-122.9 135.7 -11.2 2.2 1.5 58 60 A L E -EF 65 170B 33 7,-2.2 7,-2.5 -2,-0.4 2,-0.8 -0.986 25.9-143.8-136.0 138.9 -7.4 2.0 1.6 59 61 A N E -E 64 0B 0 110,-2.8 109,-2.8 -2,-0.4 5,-0.2 -0.888 21.0-179.5 -95.9 111.5 -4.8 -0.7 1.9 60 62 A N - 0 0 41 3,-2.0 4,-0.1 -2,-0.8 -1,-0.1 0.277 52.9-101.2 -97.2 11.7 -2.1 1.0 4.1 61 63 A G S S+ 0 0 6 2,-0.5 3,-0.1 166,-0.2 106,-0.1 0.425 117.8 55.7 86.1 -2.1 0.3 -1.9 4.1 62 64 A H S S- 0 0 38 1,-0.7 2,-0.3 -58,-0.1 -1,-0.1 0.564 124.9 -34.5-128.1 -33.7 -0.7 -3.0 7.6 63 65 A A S S- 0 0 6 -5,-0.1 -3,-2.0 165,-0.1 -1,-0.7 -0.847 71.3 -88.0-167.7-166.7 -4.5 -3.4 7.2 64 66 A F E -E 59 0B 0 29,-0.3 2,-0.5 -2,-0.3 29,-0.5 -0.989 32.2-149.6-126.9 136.8 -7.2 -1.7 5.3 65 67 A N E -E 58 0B 21 -7,-2.5 -7,-2.2 -2,-0.4 2,-0.7 -0.901 8.0-153.7-109.5 132.7 -9.2 1.3 6.4 66 68 A V E -EG 57 91B 0 25,-2.8 25,-1.6 -2,-0.5 2,-0.3 -0.921 30.7-152.2 -98.9 114.2 -12.7 2.2 5.6 67 69 A E E -EG 56 90B 42 -11,-3.4 -12,-2.9 -2,-0.7 -11,-0.9 -0.642 10.1-157.8 -94.7 148.5 -12.7 6.0 6.0 68 70 A F E -E 54 0B 8 21,-2.4 2,-0.9 -14,-0.3 -14,-0.2 -0.869 28.1-108.1-123.0 155.3 -15.5 8.3 6.9 69 71 A D + 0 0 58 -16,-2.6 -16,-0.3 -2,-0.3 3,-0.3 -0.741 39.0 172.5 -81.6 109.2 -16.2 12.0 6.4 70 72 A D + 0 0 40 -2,-0.9 -1,-0.1 1,-0.2 17,-0.1 -0.072 43.5 110.0-109.4 31.9 -15.8 13.4 9.9 71 73 A S S S+ 0 0 84 2,-0.0 2,-0.3 0, 0.0 -1,-0.2 0.599 83.8 36.2 -80.3 -12.1 -16.0 17.1 8.9 72 74 A Q S S- 0 0 109 -3,-0.3 2,-1.5 3,-0.0 3,-0.2 -0.926 100.2 -93.7-135.7 159.6 -19.4 17.3 10.7 73 75 A D S S+ 0 0 89 -2,-0.3 3,-0.1 1,-0.2 -3,-0.1 -0.601 78.5 119.0 -77.4 92.2 -20.9 15.6 13.8 74 76 A K + 0 0 75 -2,-1.5 2,-0.8 1,-0.3 -23,-0.3 0.621 62.6 36.4-117.2 -83.8 -22.5 12.6 12.2 75 77 A A S S+ 0 0 5 -24,-0.3 13,-2.9 -3,-0.2 2,-0.3 -0.673 81.9 168.6 -78.5 109.9 -21.3 9.1 13.2 76 78 A V E -DH 48 87B 16 -28,-2.1 -28,-2.7 -2,-0.8 2,-0.4 -0.928 34.1-150.4-132.0 153.5 -20.6 9.5 17.0 77 79 A L E +DH 47 86B 0 9,-3.1 9,-2.3 -2,-0.3 2,-0.3 -0.965 31.8 154.9-117.2 130.4 -19.8 7.4 20.0 78 80 A K E +D 46 0B 86 -32,-2.5 -32,-3.2 -2,-0.4 7,-0.1 -0.887 33.0 34.1-145.4 174.8 -20.9 8.8 23.4 79 81 A G E > S+D 45 0B 18 5,-0.5 3,-2.1 3,-0.3 -34,-0.3 -0.262 73.8 81.1 74.0-161.8 -21.8 7.6 26.9 80 82 A G E 3 S-D 43 0B 5 -36,-0.7 -37,-1.7 -37,-0.6 -1,-0.1 -0.426 121.7 -21.1 61.8-130.8 -20.2 4.6 28.7 81 83 A P T 3 S+ 0 0 47 0, 0.0 -1,-0.3 0, 0.0 2,-0.2 0.507 114.0 113.6 -86.8 -4.1 -16.9 5.7 30.2 82 84 A L < - 0 0 16 -3,-2.1 2,-0.7 -39,-0.1 -3,-0.3 -0.455 54.8-154.7 -79.4 140.9 -16.7 8.6 27.7 83 85 A D S S- 0 0 116 -2,-0.2 2,-0.2 53,-0.1 -1,-0.0 -0.944 70.4 -13.2-110.2 105.7 -16.8 12.3 28.7 84 86 A G S S- 0 0 39 -2,-0.7 -5,-0.5 39,-0.1 2,-0.4 -0.619 100.7 -39.7 104.2-161.7 -18.1 14.2 25.6 85 87 A T - 0 0 33 -2,-0.2 38,-2.6 -7,-0.1 2,-0.5 -0.912 42.4-162.6-114.5 133.6 -18.6 13.2 22.0 86 88 A Y E -HI 77 122B 3 -9,-2.3 -9,-3.1 -2,-0.4 2,-0.4 -0.958 14.5-142.9-115.8 129.0 -16.2 11.1 19.9 87 89 A R E -HI 76 121B 33 34,-2.8 34,-2.0 -2,-0.5 2,-0.2 -0.763 16.6-119.1 -98.0 132.7 -16.5 11.2 16.1 88 90 A L E + I 0 120B 2 -13,-2.9 32,-0.3 -2,-0.4 -13,-0.2 -0.481 37.1 164.9 -68.1 128.6 -16.0 8.1 13.9 89 91 A I E - 0 0 32 30,-2.9 -21,-2.4 1,-0.4 2,-0.3 0.677 60.2 -26.9-114.8 -33.1 -13.1 8.6 11.5 90 92 A Q E -GI 67 119B 35 29,-1.2 29,-2.8 -23,-0.2 -1,-0.4 -0.983 47.9-144.4-171.5 166.5 -12.4 5.1 10.2 91 93 A F E +GI 66 118B 0 -25,-1.6 -25,-2.8 -2,-0.3 2,-0.3 -0.971 21.3 161.3-141.4 155.4 -12.5 1.4 11.0 92 94 A H E - I 0 117B 22 25,-1.6 25,-3.2 -2,-0.3 2,-0.3 -0.922 24.4-122.5-158.2 178.2 -10.3 -1.5 10.1 93 95 A F E - I 0 116B 0 -29,-0.5 2,-0.4 -2,-0.3 -29,-0.3 -0.830 0.7-148.4-131.0 167.7 -9.6 -5.1 11.2 94 96 A H E + I 0 115B 2 21,-1.5 21,-2.3 -2,-0.3 2,-0.3 -0.984 31.9 168.0-132.1 135.0 -6.7 -7.3 12.5 95 97 A W E - I 0 114B 0 -2,-0.4 146,-1.3 19,-0.2 145,-0.8 -0.934 24.0-120.4-147.4 170.8 -6.8 -10.9 11.6 96 98 A G - 0 0 0 17,-1.4 6,-0.1 5,-0.7 3,-0.1 -0.439 25.3-116.6-109.0-178.1 -4.8 -14.1 11.5 97 99 A S S S+ 0 0 43 142,-0.2 2,-0.3 -2,-0.1 5,-0.1 0.581 105.4 34.4 -90.1 -13.2 -3.5 -16.7 9.1 98 100 A L S > S- 0 0 108 3,-0.2 3,-1.5 15,-0.1 -2,-0.2 -0.936 89.4-111.9-137.1 157.3 -5.7 -19.3 10.8 99 101 A D T 3 S+ 0 0 70 -2,-0.3 48,-0.2 1,-0.3 15,-0.1 0.745 110.0 67.2 -63.3 -24.1 -9.2 -19.1 12.5 100 102 A G T 3 S+ 0 0 57 13,-0.1 2,-0.3 2,-0.1 11,-0.3 0.357 107.3 31.0 -81.3 6.6 -7.7 -19.7 15.9 101 103 A Q < + 0 0 53 -3,-1.5 -5,-0.7 12,-0.1 -3,-0.2 -0.971 65.3 96.4-154.4 164.0 -5.8 -16.4 16.1 102 104 A G + 0 0 0 1,-0.6 13,-0.3 -2,-0.3 11,-0.2 0.001 54.8 106.2 142.9 -34.6 -6.1 -12.8 14.8 103 105 A S - 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