==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE/LYASE INHIBITOR 28-JUL-11 3T5U . COMPND 2 MOLECULE: CARBONIC ANHYDRASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.DI FIORE,A.MARESCA,V.ALTERIO,C.T.SUPURAN,G.DE SIMONE . 256 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11667.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 159 62.1 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 21.9 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 . 21 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 12.9 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 4 A H 0 0 156 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-176.0 9.5 0.4 8.5 2 5 A W + 0 0 45 1,-0.1 2,-0.2 11,-0.1 7,-0.2 -0.162 360.0 133.7 -59.2 151.0 7.5 -1.3 11.2 3 6 A G - 0 0 6 5,-3.0 10,-0.1 2,-0.1 -1,-0.1 -0.742 64.3 -82.0-164.4-147.4 5.4 -4.3 10.3 4 7 A Y S S+ 0 0 36 -2,-0.2 5,-0.2 5,-0.2 237,-0.1 0.104 81.5 112.7-128.6 20.5 4.5 -7.8 11.4 5 8 A G S > S- 0 0 41 1,-0.1 4,-0.9 4,-0.1 3,-0.3 -0.224 84.6 -94.7 -83.8-179.8 7.5 -9.8 10.0 6 9 A K T 4 S+ 0 0 181 1,-0.2 -1,-0.1 2,-0.2 5,-0.0 0.762 123.6 37.1 -68.9 -24.4 10.2 -11.4 12.0 7 10 A H T 4 S+ 0 0 150 1,-0.1 -1,-0.2 5,-0.0 -3,-0.0 0.484 128.8 28.7-107.7 -2.6 12.5 -8.4 11.8 8 11 A N T 4 S+ 0 0 58 -3,-0.3 -5,-3.0 -6,-0.1 -2,-0.2 0.166 95.5 117.1-139.4 16.8 10.1 -5.5 12.0 9 12 A G S >X S- 0 0 3 -4,-0.9 3,-2.6 -5,-0.2 4,-1.2 0.027 85.3 -68.2 -79.0-173.7 7.3 -7.0 14.1 10 13 A P T 34 S+ 0 0 31 0, 0.0 4,-0.4 0, 0.0 -6,-0.1 0.755 129.3 58.1 -45.4 -35.6 5.9 -6.2 17.6 11 14 A E T 34 S+ 0 0 151 1,-0.2 -5,-0.1 2,-0.1 -4,-0.0 0.628 110.1 44.1 -74.8 -13.0 9.1 -7.3 19.3 12 15 A H T X4 S+ 0 0 56 -3,-2.6 3,-1.8 1,-0.1 4,-0.4 0.653 88.2 87.0-102.7 -22.6 11.1 -4.8 17.4 13 16 A W G >X S+ 0 0 5 -4,-1.2 4,-2.7 1,-0.3 3,-1.6 0.799 74.7 70.2 -49.5 -38.5 8.8 -1.7 17.6 14 17 A H G 34 S+ 0 0 65 -4,-0.4 -1,-0.3 1,-0.3 7,-0.1 0.748 86.9 66.8 -55.4 -26.8 10.2 -0.5 20.9 15 18 A K G <4 S+ 0 0 130 -3,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.819 118.7 21.7 -66.5 -30.3 13.5 0.5 19.3 16 19 A D T <4 S+ 0 0 134 -3,-1.6 -2,-0.2 -4,-0.4 -1,-0.2 0.635 134.3 41.5-107.0 -21.4 11.8 3.3 17.3 17 20 A F >< - 0 0 57 -4,-2.7 3,-2.4 -5,-0.2 -1,-0.2 -0.730 65.6-178.6-129.8 80.5 8.7 3.6 19.5 18 21 A P G > S+ 0 0 102 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.755 76.3 73.9 -48.2 -34.0 9.9 3.5 23.2 19 22 A I G > S+ 0 0 60 1,-0.3 3,-2.5 179,-0.2 -5,-0.1 0.590 70.3 90.1 -62.3 -8.6 6.4 3.8 24.5 20 23 A A G < S+ 0 0 6 -3,-2.4 -1,-0.3 1,-0.3 -6,-0.1 0.746 91.6 44.3 -59.1 -23.3 5.9 0.2 23.4 21 24 A K G < S+ 0 0 138 -3,-2.0 -1,-0.3 -4,-0.1 -2,-0.2 0.022 95.8 130.8-108.5 24.3 7.0 -0.7 26.9 22 25 A G S < S- 0 0 13 -3,-2.5 3,-0.4 1,-0.1 -3,-0.0 0.135 71.0-101.9 -68.8-173.8 4.8 2.0 28.5 23 26 A E S S+ 0 0 118 1,-0.2 226,-0.2 225,-0.1 -1,-0.1 0.519 112.4 35.1 -91.6 -9.3 2.4 1.8 31.4 24 27 A R S S+ 0 0 45 224,-0.1 -1,-0.2 2,-0.0 2,-0.2 -0.296 79.8 154.7-141.5 55.8 -0.9 1.7 29.4 25 28 A Q - 0 0 3 -3,-0.4 220,-0.2 221,-0.4 170,-0.1 -0.528 33.1-100.3 -86.6 151.6 -0.2 -0.3 26.3 26 29 A S S S+ 0 0 0 168,-0.5 2,-0.2 -2,-0.2 -2,-0.0 -0.881 78.4 40.4-125.2 157.0 -2.8 -2.2 24.3 27 30 A P + 0 0 0 0, 0.0 218,-2.8 0, 0.0 2,-0.3 0.568 65.4 177.1 -80.3-178.4 -4.0 -4.8 23.6 28 31 A V - 0 0 0 216,-0.3 77,-1.2 -2,-0.2 2,-0.4 -0.940 36.2-100.6-141.7 161.5 -4.4 -6.7 26.9 29 32 A D E -a 105 0A 31 216,-0.4 2,-0.9 -2,-0.3 77,-0.2 -0.726 34.8-137.6 -83.7 134.6 -5.9 -10.0 28.0 30 33 A I E -a 106 0A 0 75,-3.4 77,-2.4 -2,-0.4 2,-1.1 -0.842 12.1-160.0 -97.4 105.2 -9.3 -9.5 29.5 31 34 A D >> - 0 0 67 -2,-0.9 3,-2.2 75,-0.2 4,-1.5 -0.756 3.1-160.7 -86.6 101.1 -9.5 -11.7 32.6 32 35 A T T 34 S+ 0 0 42 -2,-1.1 -1,-0.2 1,-0.3 222,-0.0 0.729 87.0 56.3 -54.5 -27.5 -13.3 -11.8 33.0 33 36 A H T 34 S+ 0 0 165 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.479 110.7 43.9 -86.5 -2.2 -13.0 -12.9 36.7 34 37 A T T <4 S+ 0 0 104 -3,-2.2 -2,-0.2 2,-0.0 -1,-0.2 0.600 91.6 93.4-112.5 -20.6 -10.9 -9.8 37.6 35 38 A A < - 0 0 19 -4,-1.5 2,-0.4 218,-0.1 218,-0.2 -0.498 68.0-146.1 -72.4 143.4 -12.9 -7.2 35.7 36 39 A K E -c 253 0B 143 216,-1.4 218,-2.4 -2,-0.2 2,-0.1 -0.928 15.8-111.1-119.2 139.4 -15.5 -5.6 37.9 37 40 A Y E -c 254 0B 124 -2,-0.4 218,-0.2 216,-0.2 151,-0.0 -0.425 32.3-152.9 -62.6 134.6 -19.0 -4.3 37.1 38 41 A D > - 0 0 30 216,-2.4 3,-1.5 1,-0.1 -1,-0.1 -0.909 14.6-169.4-119.0 105.1 -19.0 -0.5 37.4 39 42 A P T 3 S+ 0 0 96 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.648 83.5 69.9 -65.0 -15.7 -22.3 1.1 38.2 40 43 A S T 3 S+ 0 0 88 2,-0.1 2,-0.2 40,-0.0 -2,-0.0 0.674 74.7 106.8 -77.2 -15.5 -20.9 4.6 37.4 41 44 A L < - 0 0 30 -3,-1.5 3,-0.1 213,-0.2 38,-0.0 -0.435 65.8-140.7 -66.3 131.5 -20.8 3.7 33.7 42 45 A K - 0 0 147 37,-1.7 37,-0.4 -2,-0.2 39,-0.1 -0.491 37.8 -75.5 -87.9 161.9 -23.5 5.5 31.8 43 46 A P - 0 0 117 0, 0.0 36,-0.8 0, 0.0 2,-0.3 -0.311 52.8-115.7 -58.3 139.2 -25.4 3.8 28.9 44 47 A L E -D 78 0B 23 34,-0.3 2,-0.5 141,-0.1 34,-0.2 -0.591 27.0-157.8 -78.6 137.1 -23.3 3.4 25.8 45 48 A S E -D 77 0B 47 32,-3.1 32,-2.3 -2,-0.3 2,-0.7 -0.930 12.5-178.1-123.1 108.9 -24.5 5.4 22.8 46 49 A V E -D 76 0B 34 -2,-0.5 2,-0.8 30,-0.2 30,-0.2 -0.906 7.0-178.6-105.6 105.5 -23.5 4.3 19.3 47 50 A S E +D 75 0B 39 28,-2.6 28,-2.1 -2,-0.7 3,-0.2 -0.806 23.8 143.1-110.6 91.2 -25.0 6.8 16.8 48 51 A Y > + 0 0 2 -2,-0.8 3,-1.5 26,-0.2 130,-0.2 0.206 34.2 110.3-110.9 12.3 -24.1 5.8 13.3 49 52 A D T 3 S+ 0 0 98 1,-0.3 -1,-0.1 -3,-0.1 25,-0.1 0.764 86.2 38.6 -60.4 -27.9 -27.4 6.6 11.5 50 53 A Q T 3 S+ 0 0 126 23,-0.9 -1,-0.3 -3,-0.2 24,-0.2 0.157 84.6 147.0-109.4 18.4 -25.8 9.6 9.6 51 54 A A < - 0 0 24 -3,-1.5 2,-0.4 22,-0.2 123,-0.1 -0.212 31.9-160.4 -57.5 141.0 -22.4 8.0 8.9 52 55 A T - 0 0 50 16,-0.3 16,-2.4 122,-0.1 2,-0.1 -0.842 4.2-165.2-128.8 94.2 -20.8 8.9 5.6 53 56 A S E -E 67 0B 1 -2,-0.4 121,-0.6 122,-0.4 14,-0.3 -0.448 7.1-178.3 -74.3 152.6 -18.1 6.5 4.5 54 57 A L E - 0 0 77 12,-3.1 118,-2.4 1,-0.4 2,-0.3 0.726 51.1 -28.9-119.2 -48.8 -15.8 7.8 1.7 55 58 A R E -EF 66 171B 90 11,-0.8 11,-2.9 116,-0.3 -1,-0.4 -0.975 47.3-116.0-163.5 174.6 -13.3 5.2 0.7 56 59 A I E -EF 65 170B 0 114,-2.6 114,-2.0 -2,-0.3 2,-0.4 -0.971 28.7-168.9-125.2 136.6 -11.2 2.2 1.6 57 60 A L E -EF 64 169B 32 7,-2.3 7,-2.4 -2,-0.4 2,-0.8 -0.982 22.8-143.5-133.3 139.2 -7.4 2.1 1.7 58 61 A N E +E 63 0B 0 110,-2.7 109,-3.0 -2,-0.4 5,-0.2 -0.885 20.9 179.5 -96.8 109.5 -4.7 -0.6 1.9 59 62 A N - 0 0 42 3,-1.8 4,-0.1 -2,-0.8 -1,-0.1 0.255 53.1-102.2 -96.2 12.3 -2.1 1.1 4.0 60 63 A G S S+ 0 0 6 2,-0.5 3,-0.1 166,-0.2 106,-0.1 0.432 117.3 58.2 84.3 -1.5 0.3 -1.9 4.1 61 64 A H S S- 0 0 26 1,-0.7 2,-0.2 -58,-0.1 -1,-0.1 0.569 124.5 -38.1-124.9 -35.5 -0.7 -2.9 7.6 62 65 A A S S- 0 0 6 -5,-0.1 -3,-1.8 165,-0.1 -1,-0.7 -0.847 71.4 -84.1-168.1-164.8 -4.4 -3.4 7.2 63 66 A F E -E 58 0B 0 -2,-0.2 2,-0.5 29,-0.2 29,-0.4 -0.991 33.9-152.5-126.1 134.1 -7.2 -1.7 5.3 64 67 A N E -E 57 0B 23 -7,-2.4 -7,-2.3 -2,-0.4 2,-0.7 -0.900 7.7-152.9-108.7 131.1 -9.1 1.4 6.6 65 68 A V E -EG 56 90B 0 25,-2.7 25,-1.6 -2,-0.5 2,-0.3 -0.915 29.5-150.4 -97.6 115.9 -12.6 2.3 5.7 66 69 A E E -EG 55 89B 46 -11,-2.9 -12,-3.1 -2,-0.7 -11,-0.8 -0.667 11.3-160.3 -95.3 146.7 -12.6 6.1 6.1 67 70 A F E -E 53 0B 9 21,-2.4 2,-0.8 -2,-0.3 -14,-0.2 -0.796 29.3-103.5-120.9 161.4 -15.4 8.4 7.1 68 71 A D + 0 0 36 -16,-2.4 5,-0.3 -2,-0.3 -16,-0.3 -0.776 39.4 172.4 -85.2 113.0 -16.2 12.1 6.8 69 72 A D + 0 0 39 -2,-0.8 -1,-0.1 1,-0.2 17,-0.1 -0.021 44.7 109.0-112.1 28.9 -15.6 13.5 10.3 70 73 A S S S+ 0 0 82 2,-0.0 2,-0.3 1,-0.0 -1,-0.2 0.471 90.4 23.1 -81.2 -1.8 -15.9 17.2 9.5 71 74 A Q S S- 0 0 121 -3,-0.2 2,-2.4 3,-0.1 3,-0.4 -0.962 99.9 -86.4-154.6 163.9 -19.2 17.1 11.4 72 75 A D S S+ 0 0 84 -2,-0.3 3,-0.2 1,-0.2 -3,-0.1 -0.421 74.6 131.0 -76.2 68.9 -20.9 14.9 14.1 73 76 A K S S+ 0 0 49 -2,-2.4 -23,-0.9 1,-0.3 2,-0.5 0.898 75.3 20.6 -86.9 -47.5 -22.3 12.4 11.6 74 77 A A S S+ 0 0 5 -3,-0.4 13,-2.8 -6,-0.2 -1,-0.3 -0.968 84.6 166.1-125.8 112.2 -21.2 9.2 13.3 75 78 A V E -DH 47 86B 14 -28,-2.1 -28,-2.6 -2,-0.5 2,-0.4 -0.889 31.3-145.8-131.7 161.7 -20.4 9.5 17.0 76 79 A L E +DH 46 85B 0 9,-2.6 9,-2.2 -2,-0.3 2,-0.3 -0.981 30.8 159.1-122.9 131.7 -19.8 7.4 20.1 77 80 A K E +D 45 0B 78 -32,-2.3 -32,-3.1 -2,-0.4 7,-0.1 -0.906 34.8 29.7-144.8 171.2 -21.0 8.8 23.5 78 81 A G E > S+D 44 0B 18 5,-0.4 3,-2.2 3,-0.3 -34,-0.3 -0.261 73.2 83.2 75.3-161.9 -21.8 7.6 27.0 79 82 A G T 3 S- 0 0 5 -36,-0.8 -37,-1.7 -37,-0.4 -1,-0.1 -0.447 121.7 -22.2 62.3-130.0 -20.3 4.6 28.7 80 83 A P T 3 S+ 0 0 48 0, 0.0 -1,-0.3 0, 0.0 2,-0.2 0.496 116.5 109.9 -89.4 -2.1 -17.0 5.6 30.3 81 84 A L < - 0 0 16 -3,-2.2 2,-0.5 -39,-0.1 -3,-0.3 -0.460 55.8-152.3 -82.5 145.9 -16.7 8.6 27.8 82 85 A D - 0 0 120 -2,-0.2 2,-0.1 53,-0.1 -1,-0.0 -0.962 67.3 -13.1-112.7 122.5 -17.0 12.3 28.5 83 86 A G S S- 0 0 33 -2,-0.5 -5,-0.4 38,-0.1 2,-0.4 -0.470 102.3 -38.0 89.5-159.5 -18.3 14.3 25.6 84 87 A T - 0 0 23 -2,-0.1 38,-2.5 -7,-0.1 2,-0.5 -0.903 43.4-160.4-114.5 135.8 -18.6 13.2 22.0 85 88 A Y E -HI 76 121B 3 -9,-2.2 -9,-2.6 -2,-0.4 2,-0.4 -0.964 15.1-142.2-116.9 126.2 -16.2 11.0 20.0 86 89 A R E -HI 75 120B 45 34,-2.8 34,-1.9 -2,-0.5 2,-0.3 -0.733 15.1-123.1 -92.7 129.5 -16.3 11.2 16.1 87 90 A L E + I 0 119B 2 -13,-2.8 32,-0.3 -2,-0.4 -13,-0.2 -0.513 36.1 165.7 -70.2 128.0 -15.8 8.1 14.0 88 91 A I E - 0 0 37 30,-2.8 -21,-2.4 1,-0.4 2,-0.3 0.683 60.3 -25.1-112.6 -31.4 -12.9 8.6 11.6 89 92 A Q E -GI 66 118B 35 29,-1.2 29,-2.7 -23,-0.2 -1,-0.4 -0.978 48.4-145.6-172.5 163.2 -12.2 5.1 10.3 90 93 A F E +GI 65 117B 0 -25,-1.6 -25,-2.7 -2,-0.3 2,-0.3 -0.971 21.9 160.9-139.4 154.3 -12.5 1.4 11.0 91 94 A H E - I 0 116B 19 25,-1.6 25,-3.2 -2,-0.3 2,-0.3 -0.927 25.1-121.6-157.9 177.0 -10.2 -1.6 10.2 92 95 A F E - I 0 115B 0 -29,-0.4 2,-0.4 -2,-0.3 -29,-0.2 -0.821 1.2-148.2-128.5 167.5 -9.5 -5.1 11.3 93 96 A H E + I 0 114B 2 21,-1.5 21,-2.2 -2,-0.3 2,-0.3 -0.993 31.9 168.5-131.7 131.4 -6.7 -7.3 12.6 94 97 A W E - I 0 113B 0 -2,-0.4 146,-1.4 19,-0.2 145,-1.0 -0.938 23.6-123.9-144.9 168.0 -6.8 -11.0 11.6 95 98 A G - 0 0 0 17,-1.5 6,-0.1 5,-0.8 3,-0.1 -0.407 25.5-116.3-107.1-177.2 -4.8 -14.1 11.5 96 99 A S S S+ 0 0 43 142,-0.2 2,-0.3 -2,-0.1 5,-0.1 0.597 104.7 38.0 -89.8 -15.1 -3.5 -16.7 9.1 97 100 A L S > S- 0 0 106 3,-0.2 3,-1.7 15,-0.1 -2,-0.2 -0.939 88.5-114.3-134.3 154.6 -5.6 -19.3 10.9 98 101 A D T 3 S+ 0 0 71 -2,-0.3 48,-0.2 1,-0.3 15,-0.1 0.745 110.7 65.7 -60.8 -24.4 -9.1 -19.2 12.5 99 102 A G T 3 S+ 0 0 56 13,-0.1 2,-0.3 2,-0.1 -1,-0.3 0.382 107.4 35.3 -81.9 5.4 -7.6 -19.8 15.9 100 103 A Q < + 0 0 51 -3,-1.7 -5,-0.8 12,-0.1 -3,-0.2 -0.984 64.7 94.5-152.7 158.5 -5.7 -16.5 16.0 101 104 A G + 0 0 0 1,-0.6 13,-0.3 -2,-0.3 11,-0.2 -0.003 55.5 102.9 149.9 -38.0 -6.2 -12.9 14.8 102 105 A S - 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