==== 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 LYASE/LYASE INHIBITOR 08-APR-10 3MHO . COMPND 2 MOLECULE: CARBONIC ANHYDRASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.GRAZULIS,E.MANAKOVA,D.GOLOVENKO,R.SUKACKAITE . 256 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11938.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 161 62.9 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 . 23 9.0 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 . 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 0 218 0, 0.0 2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 161.1 9.8 0.4 8.8 2 5 A W + 0 0 50 1,-0.1 2,-0.2 11,-0.1 7,-0.2 -0.315 360.0 136.0 -69.8 153.1 7.7 -1.3 11.3 3 6 A G - 0 0 6 5,-2.6 10,-0.1 2,-0.2 58,-0.1 -0.739 62.8 -79.6-162.5-144.8 5.3 -4.2 10.4 4 7 A Y S S+ 0 0 34 -2,-0.2 5,-0.2 5,-0.2 237,-0.1 0.319 83.3 107.7-122.3 4.6 4.2 -7.6 11.6 5 8 A G S > S- 0 0 40 4,-0.1 4,-1.7 1,-0.1 3,-0.3 -0.157 84.8 -98.5 -79.3 176.4 7.1 -9.8 10.3 6 9 A K T 4 S+ 0 0 173 1,-0.2 -1,-0.1 2,-0.2 5,-0.1 0.817 123.9 43.3 -63.4 -30.3 9.8 -11.5 12.4 7 10 A H T 4 S+ 0 0 151 1,-0.1 -1,-0.2 4,-0.0 -3,-0.0 0.626 131.1 19.4 -95.4 -15.0 12.3 -8.7 11.5 8 11 A N T 4 S+ 0 0 58 -3,-0.3 -5,-2.6 -6,-0.1 -2,-0.2 0.249 98.0 116.3-137.3 13.4 10.0 -5.7 12.0 9 12 A G S >X S- 0 0 3 -4,-1.7 3,-3.0 -5,-0.2 4,-0.8 0.083 84.1 -63.1 -82.5-171.9 7.1 -7.0 14.2 10 13 A P T 34 S+ 0 0 29 0, 0.0 4,-0.4 0, 0.0 3,-0.3 0.713 127.8 60.1 -45.0 -33.0 5.8 -6.3 17.7 11 14 A E T 34 S+ 0 0 155 1,-0.2 3,-0.1 2,-0.1 -5,-0.1 0.655 110.2 43.1 -72.1 -15.0 9.0 -7.5 19.4 12 15 A H T X4 S+ 0 0 60 -3,-3.0 3,-1.8 1,-0.1 4,-0.5 0.615 87.7 89.3-101.3 -18.5 11.0 -4.8 17.6 13 16 A W G >X S+ 0 0 5 -4,-0.8 4,-2.5 -3,-0.3 3,-0.7 0.784 73.9 69.2 -58.0 -33.0 8.6 -1.8 17.9 14 17 A H G 34 S+ 0 0 65 -4,-0.4 -1,-0.3 1,-0.2 7,-0.1 0.730 88.4 66.3 -60.1 -24.1 10.1 -0.5 21.2 15 18 A K G <4 S+ 0 0 133 -3,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.924 117.2 23.5 -66.5 -44.0 13.3 0.5 19.5 16 19 A D T <4 S+ 0 0 126 -3,-0.7 -2,-0.2 -4,-0.5 -1,-0.2 0.711 137.0 36.7 -88.1 -24.2 11.6 3.2 17.4 17 20 A F >< - 0 0 54 -4,-2.5 3,-2.6 -5,-0.2 -1,-0.2 -0.719 64.5-179.6-132.7 78.3 8.7 3.6 19.8 18 21 A P G > S+ 0 0 100 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.719 75.9 76.7 -55.9 -22.8 9.9 3.2 23.4 19 22 A I G > S+ 0 0 55 1,-0.3 3,-2.6 179,-0.2 5,-0.2 0.639 70.6 88.7 -61.7 -12.9 6.3 3.8 24.7 20 23 A A G < S+ 0 0 6 -3,-2.6 -1,-0.3 1,-0.3 -6,-0.1 0.758 91.3 44.7 -52.8 -27.9 5.8 0.2 23.5 21 24 A K G < S+ 0 0 137 -3,-2.0 -1,-0.3 -4,-0.1 -2,-0.2 0.030 96.6 128.3-104.5 24.5 7.0 -0.7 27.0 22 25 A G S < S- 0 0 15 -3,-2.6 3,-0.5 1,-0.1 -3,-0.0 0.105 72.7 -98.9 -76.2-172.1 4.8 1.9 28.7 23 26 A E S S+ 0 0 122 1,-0.2 226,-0.3 225,-0.1 -1,-0.1 0.556 112.8 35.1 -90.0 -13.1 2.2 1.8 31.5 24 27 A R S S+ 0 0 48 -5,-0.2 -1,-0.2 224,-0.1 2,-0.2 -0.302 78.8 156.2-139.7 56.3 -1.0 1.7 29.5 25 28 A Q - 0 0 3 -3,-0.5 220,-0.2 221,-0.4 170,-0.1 -0.506 32.2-101.3 -85.9 151.9 -0.3 -0.4 26.4 26 29 A S S S+ 0 0 0 168,-0.5 2,-0.2 -2,-0.2 -2,-0.0 -0.884 77.4 39.6-125.4 156.3 -2.9 -2.3 24.3 27 30 A P + 0 0 0 0, 0.0 218,-2.8 0, 0.0 2,-0.3 0.587 65.8 177.0 -80.7-179.0 -4.1 -4.9 23.7 28 31 A V - 0 0 1 216,-0.3 77,-1.3 -2,-0.2 2,-0.4 -0.929 36.0 -99.6-137.0 161.8 -4.6 -6.8 26.9 29 32 A D E -a 105 0A 28 216,-0.4 2,-0.8 -2,-0.3 77,-0.2 -0.716 33.7-139.3 -78.1 133.7 -6.0 -10.1 28.0 30 33 A I E -a 106 0A 0 75,-2.9 77,-2.5 -2,-0.4 2,-1.0 -0.872 10.2-158.6 -97.1 103.9 -9.5 -9.6 29.5 31 34 A D >> - 0 0 68 -2,-0.8 4,-1.9 75,-0.2 3,-0.9 -0.776 5.8-160.5 -85.1 104.3 -9.7 -11.8 32.5 32 35 A T T 34 S+ 0 0 42 -2,-1.0 -1,-0.2 1,-0.3 222,-0.0 0.770 85.8 52.7 -62.6 -31.6 -13.5 -12.1 32.8 33 36 A H T 34 S+ 0 0 174 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.773 113.1 43.9 -76.8 -24.7 -13.5 -13.2 36.4 34 37 A T T <4 S+ 0 0 110 -3,-0.9 -2,-0.2 2,-0.1 -1,-0.2 0.717 88.6 99.1 -91.6 -25.6 -11.3 -10.3 37.6 35 38 A A S < S- 0 0 16 -4,-1.9 2,-0.5 218,-0.1 218,-0.2 -0.450 72.9-135.9 -61.1 129.1 -13.1 -7.6 35.6 36 39 A K E -c 253 0B 160 216,-1.5 218,-2.5 -2,-0.2 2,-0.2 -0.787 9.1-119.8 -98.3 132.8 -15.4 -5.8 38.0 37 40 A Y E -c 254 0B 124 -2,-0.5 218,-0.2 216,-0.2 3,-0.1 -0.486 26.4-157.5 -59.7 126.6 -18.9 -4.9 37.2 38 41 A D > - 0 0 33 216,-2.7 3,-1.8 -2,-0.2 -1,-0.1 -0.911 10.8-168.5-114.1 102.2 -19.2 -1.1 37.5 39 42 A P T 3 S+ 0 0 102 0, 0.0 -1,-0.1 0, 0.0 216,-0.0 0.635 86.5 65.7 -65.5 -12.7 -22.8 -0.1 38.2 40 43 A S T 3 S+ 0 0 86 2,-0.1 2,-0.2 -3,-0.1 215,-0.1 0.665 78.3 105.1 -79.9 -17.8 -21.8 3.5 37.5 41 44 A L < - 0 0 25 -3,-1.8 3,-0.1 213,-0.2 38,-0.0 -0.456 66.4-138.8 -67.9 131.2 -21.0 2.7 33.9 42 45 A K - 0 0 126 37,-1.0 39,-0.1 -2,-0.2 -1,-0.1 -0.441 26.8 -89.1 -86.2 158.2 -23.6 4.0 31.4 43 46 A P - 0 0 113 0, 0.0 36,-1.5 0, 0.0 2,-0.3 -0.398 52.6-102.8 -58.1 147.9 -25.0 2.2 28.4 44 47 A L E -D 78 0B 13 141,-0.3 2,-0.8 34,-0.2 34,-0.2 -0.601 27.9-146.8 -78.5 131.4 -23.0 2.8 25.3 45 48 A S E +D 77 0B 40 32,-2.8 32,-2.4 -2,-0.3 2,-0.7 -0.882 19.0 179.1-104.4 104.8 -24.5 5.3 22.8 46 49 A V E +D 76 0B 33 -2,-0.8 2,-0.7 30,-0.2 30,-0.2 -0.932 1.1 179.8-108.1 108.9 -23.6 4.4 19.3 47 50 A S E +D 75 0B 42 28,-2.8 28,-2.0 -2,-0.7 3,-0.2 -0.807 22.6 143.7-116.6 89.6 -25.2 6.8 16.8 48 51 A Y > + 0 0 3 -2,-0.7 3,-1.9 26,-0.2 130,-0.2 0.286 34.6 109.3-108.6 7.0 -24.2 5.8 13.3 49 52 A D T 3 S+ 0 0 93 1,-0.3 -1,-0.1 -3,-0.1 25,-0.1 0.799 87.6 38.7 -55.7 -33.7 -27.5 6.7 11.5 50 53 A Q T 3 S+ 0 0 127 23,-0.9 -1,-0.3 -3,-0.2 24,-0.2 0.208 84.0 146.1-103.7 14.7 -25.8 9.7 9.7 51 54 A A < - 0 0 23 -3,-1.9 2,-0.5 22,-0.1 18,-0.1 -0.230 33.5-158.8 -54.7 136.2 -22.5 8.0 9.1 52 55 A T - 0 0 47 16,-0.3 16,-2.8 122,-0.1 2,-0.1 -0.888 5.9-165.3-122.4 94.8 -20.8 9.1 5.8 53 56 A S E +E 67 0B 2 -2,-0.5 121,-0.6 122,-0.3 14,-0.3 -0.495 11.9 173.0 -75.3 152.3 -18.3 6.6 4.6 54 57 A L E - 0 0 76 12,-3.0 118,-2.1 1,-0.4 2,-0.3 0.694 49.1 -4.5-125.5 -45.6 -15.9 7.8 1.9 55 58 A R E -EF 66 171B 86 11,-0.8 11,-3.2 117,-0.3 2,-0.4 -0.980 46.2-134.8-158.3 154.7 -13.1 5.5 0.9 56 59 A I E -EF 65 170B 0 114,-2.5 114,-2.1 -2,-0.3 2,-0.4 -0.988 27.4-170.5-122.8 134.3 -11.4 2.2 1.6 57 60 A L E -EF 64 169B 33 7,-2.3 7,-2.6 -2,-0.4 2,-0.8 -0.986 24.9-145.2-131.5 129.3 -7.6 2.1 1.8 58 61 A N E -E 63 0B 0 110,-2.8 109,-3.1 -2,-0.4 5,-0.2 -0.854 21.7-178.5 -85.2 111.7 -5.0 -0.6 2.0 59 62 A N - 0 0 57 3,-1.8 4,-0.1 -2,-0.8 -1,-0.1 0.307 51.7-101.2 -97.4 9.6 -2.3 1.1 4.1 60 63 A G S S+ 0 0 8 2,-0.5 3,-0.1 166,-0.2 106,-0.1 0.372 117.8 55.8 86.8 -4.2 0.1 -1.8 4.1 61 64 A H S S- 0 0 46 1,-0.6 2,-0.2 -58,-0.1 -1,-0.1 0.641 124.8 -35.4-120.9 -46.5 -0.9 -2.9 7.6 62 65 A A S S- 0 0 5 -5,-0.1 -3,-1.8 31,-0.1 -1,-0.6 -0.720 72.8 -84.5-150.8-161.2 -4.6 -3.5 7.3 63 66 A F E -E 58 0B 0 29,-0.2 2,-0.5 -5,-0.2 29,-0.5 -0.988 34.5-150.4-120.1 139.6 -7.4 -1.7 5.3 64 67 A N E -E 57 0B 23 -7,-2.6 -7,-2.3 -2,-0.4 2,-0.6 -0.925 6.5-153.4-107.4 129.4 -9.2 1.4 6.6 65 68 A V E -EG 56 90B 0 25,-2.9 25,-1.9 -2,-0.5 2,-0.3 -0.920 29.8-149.8 -94.4 118.3 -12.8 2.3 5.8 66 69 A E E -EG 55 89B 44 -11,-3.2 -12,-3.0 -2,-0.6 -11,-0.8 -0.657 12.3-161.0 -99.8 147.1 -12.8 6.1 6.2 67 70 A F E -E 53 0B 9 21,-2.5 2,-0.8 -2,-0.3 -14,-0.2 -0.854 31.1-102.0-123.3 155.7 -15.5 8.4 7.2 68 71 A D + 0 0 35 -16,-2.8 -16,-0.3 -2,-0.3 3,-0.2 -0.704 40.9 172.0 -72.3 112.4 -16.3 12.1 7.0 69 72 A D + 0 0 41 -2,-0.8 -1,-0.1 1,-0.1 17,-0.1 -0.010 48.5 101.0-113.4 27.1 -15.5 13.3 10.4 70 73 A S S S+ 0 0 82 56,-0.0 2,-0.3 2,-0.0 -1,-0.1 0.391 89.7 29.0 -92.2 1.5 -15.9 17.1 9.7 71 74 A Q S S- 0 0 123 -3,-0.2 2,-1.6 3,-0.1 3,-0.4 -0.964 100.4 -88.0-149.4 159.1 -19.3 17.1 11.4 72 75 A D S S+ 0 0 95 -2,-0.3 3,-0.1 1,-0.2 -3,-0.1 -0.573 77.2 128.6 -70.0 89.1 -21.1 15.2 14.1 73 76 A K S S+ 0 0 47 -2,-1.6 -23,-0.9 1,-0.3 2,-0.4 0.735 72.0 21.1-114.4 -45.2 -22.4 12.4 11.8 74 77 A A S S+ 0 0 6 -3,-0.4 13,-3.2 -6,-0.2 2,-0.4 -0.941 83.1 172.2-131.9 106.8 -21.3 9.1 13.4 75 78 A V E -DH 47 86B 17 -28,-2.0 -28,-2.8 -2,-0.4 2,-0.5 -0.915 28.6-151.7-129.3 148.2 -20.6 9.5 17.1 76 79 A L E +DH 46 85B 0 9,-3.1 9,-2.2 -2,-0.4 2,-0.3 -0.954 31.8 150.9-112.8 130.2 -19.9 7.4 20.2 77 80 A K E +D 45 0B 85 -32,-2.4 -32,-2.8 -2,-0.5 7,-0.1 -0.879 35.0 36.5-145.4 176.8 -20.9 8.7 23.6 78 81 A G E > S+D 44 0B 18 5,-0.5 3,-2.3 3,-0.3 -34,-0.2 -0.282 73.2 82.2 72.8-157.7 -21.9 7.4 27.0 79 82 A G T 3 S- 0 0 4 -36,-1.5 -37,-1.0 1,-0.3 -1,-0.1 -0.401 121.7 -20.0 55.9-129.0 -20.4 4.3 28.6 80 83 A P T 3 S+ 0 0 40 0, 0.0 -1,-0.3 0, 0.0 2,-0.2 0.539 116.8 108.7 -81.9 -4.5 -17.2 5.3 30.3 81 84 A L < - 0 0 12 -3,-2.3 2,-0.5 -39,-0.1 -3,-0.3 -0.455 55.2-154.6 -87.2 143.0 -16.9 8.4 28.1 82 85 A D - 0 0 126 -2,-0.2 2,-0.1 53,-0.1 -1,-0.0 -0.950 70.0 -8.6-102.2 129.4 -17.2 12.0 28.9 83 86 A G S S- 0 0 51 -2,-0.5 -5,-0.5 38,-0.1 2,-0.4 -0.434 99.0 -41.1 86.5-156.0 -18.3 14.1 25.9 84 87 A T - 0 0 35 -2,-0.1 38,-2.7 -7,-0.1 2,-0.5 -0.940 40.0-163.7-126.6 132.5 -18.5 13.1 22.2 85 88 A Y E -HI 76 121B 4 -9,-2.2 -9,-3.1 -2,-0.4 2,-0.4 -0.971 14.1-143.2-121.9 125.9 -16.3 11.0 20.0 86 89 A R E -HI 75 120B 46 34,-2.7 34,-2.2 -2,-0.5 2,-0.3 -0.725 18.4-118.9 -93.0 134.0 -16.5 11.1 16.2 87 90 A L E + I 0 119B 2 -13,-3.2 32,-0.3 -2,-0.4 -13,-0.2 -0.515 37.9 164.7 -68.4 124.7 -16.0 8.1 14.0 88 91 A I E - 0 0 35 30,-2.8 -21,-2.5 1,-0.4 2,-0.3 0.729 60.1 -22.9-109.1 -39.1 -13.0 8.5 11.7 89 92 A Q E -GI 66 118B 34 29,-1.2 29,-3.0 -23,-0.2 -1,-0.4 -0.982 47.3-144.5-162.8 159.6 -12.3 5.0 10.4 90 93 A F E +GI 65 117B 0 -25,-1.9 -25,-2.9 -2,-0.3 2,-0.3 -0.964 23.3 161.0-127.3 156.0 -12.6 1.3 11.1 91 94 A H E - I 0 116B 22 25,-1.7 25,-3.1 -2,-0.3 2,-0.3 -0.927 24.1-126.7-154.3 176.1 -10.3 -1.5 10.3 92 95 A F E - I 0 115B 0 -29,-0.5 2,-0.4 -2,-0.3 -29,-0.2 -0.852 0.3-148.1-127.4 162.2 -9.6 -5.1 11.3 93 96 A H E + I 0 114B 4 21,-2.0 21,-2.2 -2,-0.3 2,-0.3 -0.980 31.6 168.4-123.0 140.5 -6.8 -7.3 12.6 94 97 A W E - I 0 113B 0 -2,-0.4 146,-1.3 19,-0.2 145,-0.9 -0.943 24.1-117.8-151.8 169.7 -6.9 -11.0 11.6 95 98 A G - 0 0 0 17,-1.4 6,-0.1 5,-0.6 3,-0.1 -0.471 23.6-121.4-106.9 174.6 -4.9 -14.2 11.5 96 99 A S S S+ 0 0 43 142,-0.2 2,-0.3 -2,-0.2 5,-0.1 0.602 105.3 35.2 -81.8 -16.4 -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 -0.952 89.7-113.0-137.0 153.1 -5.7 -19.3 10.8 98 101 A D T 3 S+ 0 0 75 -2,-0.3 48,-0.2 1,-0.3 15,-0.1 0.749 110.6 66.9 -61.0 -24.4 -9.1 -19.2 12.4 99 102 A G T 3 S+ 0 0 55 13,-0.1 2,-0.3 2,-0.1 -1,-0.3 0.360 106.8 33.0 -82.1 6.2 -7.6 -19.8 15.9 100 103 A Q < + 0 0 50 -3,-1.7 -5,-0.6 12,-0.1 -3,-0.2 -0.976 65.2 94.2-151.8 164.0 -5.7 -16.4 16.0 101 104 A G + 0 0 0 1,-0.5 13,-0.3 -2,-0.3 11,-0.2 0.025 54.9 107.7 142.3 -31.5 -6.1 -12.9 14.8 102 105 A S - 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