==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 05-JUN-08 3DD8 . COMPND 2 MOLECULE: CARBONIC ANHYDRASE 2; . SOURCE 2 SYNTHETIC: YES; . AUTHOR C.TEMPERINI,A.INNOCENTI,A.SCOZZAFAVA,C.T.SUPURAN . 256 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11685.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 164 64.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 6.2 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 . 25 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 13.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 17 6.6 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 2 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 . 0 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 0 185 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-169.9 10.0 0.4 8.7 2 5 A W + 0 0 39 1,-0.1 2,-0.2 11,-0.1 7,-0.2 -0.226 360.0 136.8 -70.2 148.9 7.6 -1.3 11.1 3 6 A G - 0 0 8 5,-2.4 10,-0.1 2,-0.2 -1,-0.1 -0.656 60.1 -89.8-154.9-146.9 5.5 -4.3 10.3 4 7 A Y S S+ 0 0 34 -2,-0.2 5,-0.2 5,-0.2 237,-0.1 0.321 83.2 102.9-126.7 2.7 4.3 -7.7 11.7 5 8 A G S >> S- 0 0 36 4,-0.1 4,-1.1 1,-0.1 3,-0.5 -0.155 88.8 -91.3 -79.8-179.1 7.1 -10.0 10.5 6 9 A K T 34 S+ 0 0 167 1,-0.2 -1,-0.1 2,-0.2 5,-0.0 0.749 122.6 43.3 -69.2 -25.2 10.0 -11.4 12.6 7 10 A H T 34 S+ 0 0 167 1,-0.1 -1,-0.2 5,-0.0 -5,-0.0 0.618 129.0 22.6 -98.5 -10.3 12.4 -8.6 11.8 8 11 A N T <4 S+ 0 0 53 -3,-0.5 -5,-2.4 -6,-0.0 -2,-0.2 0.196 97.8 116.7-137.5 12.1 10.1 -5.6 12.1 9 12 A G S >X S- 0 0 0 -4,-1.1 3,-3.4 -7,-0.2 4,-0.9 0.026 84.3 -65.7 -86.1-171.6 7.3 -6.9 14.4 10 13 A P T 34 S+ 0 0 31 0, 0.0 4,-0.4 0, 0.0 3,-0.1 0.666 128.8 59.8 -48.0 -26.9 5.9 -6.1 17.8 11 14 A E T 34 S+ 0 0 106 1,-0.2 -5,-0.1 2,-0.1 -2,-0.0 0.600 110.0 41.8 -77.7 -13.7 9.1 -7.2 19.5 12 15 A H T X> S+ 0 0 52 -3,-3.4 3,-1.6 1,-0.1 4,-0.5 0.542 89.1 89.0-104.8 -14.5 11.1 -4.6 17.6 13 16 A W H >X S+ 0 0 6 -4,-0.9 4,-2.7 1,-0.3 3,-0.7 0.814 73.3 69.8 -61.3 -33.5 8.8 -1.6 17.9 14 17 A H H 34 S+ 0 0 63 -4,-0.4 -1,-0.3 1,-0.2 7,-0.1 0.718 88.4 66.5 -58.1 -24.2 10.2 -0.3 21.2 15 18 A K H <4 S+ 0 0 136 -3,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.933 116.5 23.4 -68.1 -46.1 13.4 0.7 19.5 16 19 A D H << S+ 0 0 113 -3,-0.7 -2,-0.2 -4,-0.5 -1,-0.2 0.781 137.6 35.8 -82.2 -32.0 11.7 3.5 17.4 17 20 A F >< - 0 0 49 -4,-2.7 3,-2.1 1,-0.1 -1,-0.2 -0.763 65.3-179.9-128.2 82.2 8.8 3.9 19.8 18 21 A P G > S+ 0 0 99 0, 0.0 3,-1.7 0, 0.0 -4,-0.1 0.664 74.8 78.2 -57.5 -20.6 10.0 3.4 23.4 19 22 A I G > + 0 0 55 1,-0.3 3,-2.3 179,-0.2 5,-0.2 0.609 69.9 88.4 -65.1 -11.6 6.4 4.0 24.7 20 23 A A G < S+ 0 0 6 -3,-2.1 -1,-0.3 1,-0.3 -6,-0.1 0.753 90.9 44.6 -54.5 -28.4 5.8 0.3 23.6 21 24 A K G < S+ 0 0 144 -3,-1.7 -1,-0.3 -7,-0.1 -2,-0.1 -0.013 97.1 131.4-104.3 24.5 7.0 -0.7 27.1 22 25 A G S < S- 0 0 17 -3,-2.3 3,-0.5 1,-0.1 -3,-0.0 0.060 72.1-101.5 -73.0-175.9 4.8 2.1 28.6 23 26 A E S S+ 0 0 125 1,-0.2 227,-0.2 169,-0.0 -1,-0.1 0.580 113.6 35.3 -88.0 -13.8 2.4 2.0 31.5 24 27 A R S S+ 0 0 45 -5,-0.2 -1,-0.2 168,-0.1 2,-0.2 -0.224 79.3 154.6-135.3 55.0 -0.8 1.9 29.5 25 28 A Q - 0 0 3 -3,-0.5 220,-0.2 221,-0.3 170,-0.1 -0.488 33.4-103.1 -84.1 149.3 -0.2 -0.1 26.4 26 29 A S S S+ 0 0 0 168,-0.5 2,-0.1 -2,-0.2 -2,-0.0 -0.870 77.4 41.6-121.7 158.8 -2.8 -2.0 24.4 27 30 A P + 0 0 0 0, 0.0 218,-2.7 0, 0.0 2,-0.3 0.589 66.4 176.9 -80.6 178.4 -4.0 -4.6 23.7 28 31 A V - 0 0 0 216,-0.3 77,-1.3 -2,-0.1 2,-0.4 -0.922 36.0 -99.1-134.9 163.9 -4.4 -6.6 26.9 29 32 A D E -a 105 0A 28 216,-0.5 2,-0.8 -2,-0.3 77,-0.2 -0.728 33.7-139.7 -78.0 135.0 -5.9 -9.8 28.2 30 33 A I E -a 106 0A 0 75,-3.3 77,-2.4 -2,-0.4 2,-1.1 -0.866 10.7-158.5 -97.1 102.7 -9.3 -9.3 29.7 31 34 A D >> - 0 0 65 -2,-0.8 3,-2.2 75,-0.2 4,-1.7 -0.730 3.8-158.4 -82.3 99.9 -9.5 -11.5 32.8 32 35 A T T 34 S+ 0 0 44 -2,-1.1 -1,-0.2 1,-0.3 222,-0.0 0.698 88.2 52.7 -57.0 -22.7 -13.3 -11.8 33.2 33 36 A H T 34 S+ 0 0 166 1,-0.1 -1,-0.3 -3,-0.0 -2,-0.0 0.504 111.6 43.9 -93.3 -7.6 -13.0 -12.8 36.9 34 37 A T T <4 S+ 0 0 110 -3,-2.2 2,-0.3 2,-0.0 -2,-0.2 0.591 91.6 96.7-106.3 -20.2 -10.8 -9.8 37.8 35 38 A A < - 0 0 19 -4,-1.7 2,-0.4 216,-0.1 218,-0.2 -0.556 68.0-144.9 -74.2 132.7 -12.9 -7.2 35.8 36 39 A K E -c 253 0B 137 216,-1.6 218,-2.7 -2,-0.3 2,-0.1 -0.817 14.4-113.0-109.0 136.9 -15.4 -5.4 38.0 37 40 A Y E -c 254 0B 122 -2,-0.4 218,-0.2 216,-0.2 151,-0.0 -0.437 32.8-149.7 -57.8 133.1 -18.9 -4.2 37.3 38 41 A D > - 0 0 16 216,-2.6 3,-1.1 1,-0.1 -1,-0.1 -0.931 17.1-172.1-116.3 107.1 -18.9 -0.4 37.5 39 42 A P T 3 S+ 0 0 94 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.730 84.0 65.6 -67.3 -21.4 -22.1 1.3 38.6 40 43 A S T 3 S+ 0 0 69 2,-0.0 2,-0.3 40,-0.0 -2,-0.0 0.565 77.3 104.3 -79.1 -9.1 -20.7 4.8 37.7 41 44 A L < - 0 0 30 -3,-1.1 3,-0.1 213,-0.2 38,-0.0 -0.589 67.2-138.4 -73.1 129.7 -20.5 3.9 34.0 42 45 A K - 0 0 126 37,-1.7 37,-0.3 -2,-0.3 39,-0.1 -0.348 37.3 -73.4 -80.1 165.1 -23.3 5.6 32.0 43 46 A P - 0 0 114 0, 0.0 36,-0.7 0, 0.0 2,-0.3 -0.364 54.7-114.8 -56.8 138.8 -25.3 3.9 29.2 44 47 A L E -D 78 0B 23 34,-0.3 2,-0.5 141,-0.1 34,-0.2 -0.604 27.7-156.6 -79.5 139.2 -23.2 3.5 26.1 45 48 A S E +D 77 0B 35 32,-3.2 32,-2.6 -2,-0.3 2,-0.6 -0.946 14.0 179.6-126.8 106.8 -24.4 5.5 23.1 46 49 A V E +D 76 0B 34 -2,-0.5 2,-0.6 30,-0.2 30,-0.2 -0.936 5.6 178.9-109.6 108.7 -23.5 4.5 19.5 47 50 A S E +D 75 0B 34 28,-2.7 28,-2.3 -2,-0.6 3,-0.2 -0.816 21.9 143.0-117.8 90.6 -25.1 6.9 17.0 48 51 A Y > + 0 0 3 -2,-0.6 3,-1.6 26,-0.2 130,-0.2 0.244 35.3 108.0-111.6 8.3 -24.1 5.9 13.5 49 52 A D T 3 S+ 0 0 93 1,-0.3 -1,-0.1 24,-0.1 25,-0.1 0.819 86.4 41.5 -55.9 -34.5 -27.4 6.7 11.6 50 53 A Q T 3 S+ 0 0 122 23,-0.4 24,-0.3 -3,-0.2 -1,-0.3 0.217 84.4 144.9-102.3 13.8 -25.9 9.7 9.8 51 54 A A < - 0 0 22 -3,-1.6 2,-0.5 22,-0.2 123,-0.1 -0.221 34.4-157.7 -60.3 138.1 -22.4 8.2 9.0 52 55 A T - 0 0 43 16,-0.3 16,-3.0 122,-0.1 2,-0.1 -0.866 6.3-166.8-121.6 95.9 -20.7 9.2 5.8 53 56 A S E +E 67 0B 0 -2,-0.5 121,-0.6 122,-0.3 14,-0.3 -0.457 8.7 177.2 -75.1 152.1 -18.1 6.7 4.5 54 57 A L E - 0 0 75 12,-2.8 118,-1.9 1,-0.4 2,-0.3 0.686 51.0 -19.6-125.2 -42.2 -15.8 8.0 1.8 55 58 A R E -EF 66 171B 84 11,-0.8 11,-3.2 117,-0.3 -1,-0.4 -0.983 46.8-121.8-165.6 167.2 -13.2 5.4 0.8 56 59 A I E -EF 65 170B 0 114,-2.2 114,-2.2 -2,-0.3 2,-0.4 -0.974 28.1-167.7-124.4 137.9 -11.3 2.3 1.7 57 60 A L E -EF 64 169B 36 7,-2.1 7,-2.6 -2,-0.4 2,-0.7 -0.994 21.6-144.2-134.5 126.5 -7.5 2.3 1.8 58 61 A N E -E 63 0B 0 110,-2.7 109,-2.9 -2,-0.4 5,-0.2 -0.852 21.3-178.6 -83.2 113.4 -4.9 -0.5 2.0 59 62 A N - 0 0 46 3,-2.0 4,-0.1 -2,-0.7 -1,-0.1 0.258 51.0-101.6-102.0 12.1 -2.2 1.1 4.2 60 63 A G S S+ 0 0 7 2,-0.4 3,-0.1 166,-0.2 106,-0.1 0.424 117.5 53.2 82.7 0.7 0.3 -1.8 4.1 61 64 A H S S- 0 0 35 1,-0.7 2,-0.2 -58,-0.1 -1,-0.1 0.554 125.6 -31.3-126.8 -44.7 -0.8 -3.0 7.6 62 65 A A S S- 0 0 7 -5,-0.1 -3,-2.0 165,-0.1 -1,-0.7 -0.768 71.6 -89.1-150.1-163.7 -4.5 -3.3 7.3 63 66 A F E -E 58 0B 0 29,-0.2 2,-0.5 -2,-0.2 29,-0.4 -0.990 32.9-151.3-120.9 138.6 -7.3 -1.6 5.4 64 67 A N E -E 57 0B 23 -7,-2.6 -7,-2.1 -2,-0.4 2,-0.6 -0.915 6.5-151.8-106.9 128.8 -9.1 1.5 6.7 65 68 A V E -EG 56 90B 0 25,-2.7 25,-1.8 -2,-0.5 2,-0.3 -0.917 30.4-146.8 -92.6 121.3 -12.7 2.4 5.8 66 69 A E E -EG 55 89B 47 -11,-3.2 -12,-2.8 -2,-0.6 -11,-0.8 -0.668 12.4-157.1-101.5 146.4 -12.7 6.2 6.2 67 70 A F E -E 53 0B 10 21,-2.8 2,-0.8 -2,-0.3 -14,-0.2 -0.881 27.5-109.6-121.5 148.7 -15.4 8.5 7.3 68 71 A D + 0 0 45 -16,-3.0 -16,-0.3 -2,-0.3 6,-0.3 -0.682 40.2 170.9 -73.2 111.6 -16.3 12.2 6.8 69 72 A D + 0 0 42 -2,-0.8 -1,-0.1 1,-0.2 17,-0.1 0.102 44.7 105.9-115.7 18.9 -15.6 13.6 10.3 70 73 A S S S+ 0 0 81 2,-0.0 2,-0.3 56,-0.0 -1,-0.2 0.556 88.8 35.1 -74.1 -7.9 -15.9 17.4 9.6 71 74 A Q S S- 0 0 113 -3,-0.2 2,-2.3 3,-0.1 3,-0.3 -0.954 97.5 -96.0-142.1 162.0 -19.3 17.2 11.3 72 75 A D S S+ 0 0 84 -2,-0.3 3,-0.2 1,-0.2 -3,-0.1 -0.315 75.9 126.2 -75.9 57.6 -20.9 15.4 14.3 73 76 A K S S+ 0 0 54 -2,-2.3 2,-0.7 1,-0.3 -23,-0.4 0.963 70.5 24.4 -80.3 -82.3 -22.5 12.7 12.1 74 77 A A S S+ 0 0 7 -6,-0.3 13,-2.6 -3,-0.3 2,-0.3 -0.789 85.3 168.4 -86.6 116.8 -21.4 9.2 13.4 75 78 A V E -DH 47 86B 12 -28,-2.3 -28,-2.7 -2,-0.7 2,-0.4 -0.915 30.4-148.8-131.2 157.6 -20.5 9.6 17.2 76 79 A L E +DH 46 85B 0 9,-2.6 9,-1.9 -2,-0.3 2,-0.3 -0.988 31.2 148.9-120.1 131.5 -19.8 7.6 20.3 77 80 A K E +D 45 0B 85 -32,-2.6 -32,-3.2 -2,-0.4 7,-0.1 -0.908 31.2 45.6-148.0-179.4 -20.7 8.8 23.8 78 81 A G E > S+D 44 0B 17 3,-0.4 3,-2.2 5,-0.4 -34,-0.3 -0.306 73.4 74.7 79.0-165.0 -21.7 7.5 27.3 79 82 A G T 3 S- 0 0 3 -36,-0.7 -37,-1.7 -37,-0.3 -1,-0.1 -0.424 124.5 -19.1 59.4-128.7 -20.2 4.6 29.1 80 83 A P T 3 S+ 0 0 40 0, 0.0 2,-0.3 0, 0.0 -1,-0.3 0.493 115.6 110.2 -83.3 -4.8 -16.8 5.8 30.5 81 84 A L < - 0 0 11 -3,-2.2 2,-0.6 -39,-0.1 -3,-0.4 -0.530 55.0-155.5 -84.8 131.4 -16.7 8.7 28.0 82 85 A D - 0 0 125 -2,-0.3 2,-0.1 -5,-0.1 -1,-0.0 -0.923 67.3 -15.8 -97.7 125.9 -17.0 12.3 28.8 83 86 A G S S- 0 0 49 -2,-0.6 -5,-0.4 38,-0.1 2,-0.4 -0.396 101.6 -32.6 81.7-156.7 -18.3 14.3 25.9 84 87 A T - 0 0 38 -7,-0.1 38,-2.5 -2,-0.1 2,-0.5 -0.866 40.8-164.7-118.7 132.4 -18.5 13.4 22.2 85 88 A Y E -HI 76 121B 4 -9,-1.9 -9,-2.6 -2,-0.4 2,-0.4 -0.963 15.5-144.1-119.2 119.4 -16.2 11.2 20.1 86 89 A R E -HI 75 120B 43 34,-2.7 34,-2.3 -2,-0.5 2,-0.4 -0.660 18.4-118.8 -86.5 134.5 -16.5 11.3 16.2 87 90 A L E + I 0 119B 3 -13,-2.6 32,-0.2 -2,-0.4 -13,-0.2 -0.542 37.7 165.5 -68.2 124.0 -16.0 8.3 14.0 88 91 A I E - 0 0 35 30,-2.4 -21,-2.8 1,-0.4 2,-0.3 0.745 59.3 -28.7-109.1 -37.6 -13.0 8.7 11.7 89 92 A Q E -GI 66 118B 37 29,-1.1 29,-2.5 -23,-0.2 -1,-0.4 -0.982 46.8-138.8-165.8 165.2 -12.4 5.2 10.4 90 93 A F E +GI 65 117B 0 -25,-1.8 -25,-2.7 -2,-0.3 2,-0.3 -0.965 22.1 163.4-132.7 160.6 -12.6 1.5 11.1 91 94 A H E - I 0 116B 25 25,-1.6 25,-3.2 -2,-0.3 2,-0.3 -0.947 23.0-128.6-159.3 170.4 -10.2 -1.4 10.4 92 95 A F E - I 0 115B 0 -29,-0.4 2,-0.4 -2,-0.3 -29,-0.2 -0.827 1.1-146.9-125.3 161.0 -9.6 -5.0 11.4 93 96 A H E + I 0 114B 3 21,-2.0 21,-2.1 -2,-0.3 2,-0.3 -0.989 31.8 169.6-122.3 136.8 -6.8 -7.2 12.7 94 97 A W E - I 0 113B 0 -2,-0.4 146,-1.1 19,-0.2 145,-0.4 -0.914 22.8-118.7-144.9 172.3 -6.9 -10.9 11.7 95 98 A G - 0 0 0 17,-1.3 6,-0.1 5,-0.6 3,-0.1 -0.519 24.8-118.5-111.7 172.4 -5.0 -14.1 11.6 96 99 A S S S+ 0 0 35 -2,-0.2 2,-0.3 142,-0.1 5,-0.1 0.654 107.0 27.0 -77.1 -19.8 -3.5 -16.6 9.3 97 100 A L S > S- 0 0 109 3,-0.3 3,-1.5 15,-0.1 -2,-0.2 -0.959 88.8-108.6-141.1 158.8 -5.8 -19.1 10.9 98 101 A D T 3 S+ 0 0 67 -2,-0.3 48,-0.1 1,-0.3 15,-0.1 0.700 110.7 67.0 -61.8 -22.3 -9.2 -18.9 12.7 99 102 A G T 3 S+ 0 0 60 13,-0.1 2,-0.3 2,-0.1 -1,-0.3 0.243 108.9 31.7 -85.6 13.2 -7.5 -19.6 16.1 100 103 A Q < + 0 0 61 -3,-1.5 -5,-0.6 12,-0.1 -3,-0.3 -0.975 67.0 95.5-160.7 155.8 -5.7 -16.3 16.2 101 104 A G + 0 0 0 1,-0.5 13,-0.3 -2,-0.3 11,-0.2 0.051 55.6 104.1 150.5 -32.6 -6.2 -12.8 14.9 102 105 A S - 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