==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-MAY-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE/LYASE INHIBITOR 31-MAY-11 3S8X . COMPND 2 MOLECULE: CARBONIC ANHYDRASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.GRAZULIS,E.MANAKOVA,G.TAMULAITIENE . 257 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11895.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 161 62.6 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 21.8 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 . 24 9.3 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 . 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 0 169 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -46.0 10.1 0.1 8.7 2 5 A W + 0 0 51 1,-0.1 2,-0.2 11,-0.1 7,-0.2 -0.272 360.0 126.9 -73.9 156.1 7.7 -1.4 11.2 3 6 A G - 0 0 6 5,-2.5 10,-0.1 2,-0.2 -1,-0.1 -0.770 68.2 -75.5-169.1-142.9 5.3 -4.2 10.3 4 7 A Y S S+ 0 0 31 -2,-0.2 5,-0.2 5,-0.2 237,-0.1 0.146 84.0 106.9-128.6 20.2 4.3 -7.7 11.4 5 8 A G S > S- 0 0 39 1,-0.1 4,-1.9 4,-0.1 3,-0.2 -0.307 84.5 -96.0 -90.9-178.3 7.3 -9.9 10.1 6 9 A K T 4 S+ 0 0 166 1,-0.2 -1,-0.1 2,-0.2 5,-0.0 0.810 125.1 45.9 -64.6 -28.0 10.1 -11.6 12.1 7 10 A H T 4 S+ 0 0 140 1,-0.1 -1,-0.2 5,-0.0 -5,-0.0 0.681 129.9 15.4 -93.9 -21.3 12.3 -8.8 11.3 8 11 A N T 4 S+ 0 0 46 -3,-0.2 -5,-2.5 -6,-0.1 -2,-0.2 0.273 94.6 119.2-140.2 23.1 10.0 -5.8 12.0 9 12 A G S >X S- 0 0 0 -4,-1.9 3,-2.9 -7,-0.2 4,-0.8 0.171 82.0 -64.5 -87.0-167.8 7.1 -7.1 14.0 10 13 A P G >4 S+ 0 0 27 0, 0.0 3,-0.5 0, 0.0 4,-0.4 0.742 127.3 61.3 -49.3 -32.8 5.8 -6.3 17.5 11 14 A E G 34 S+ 0 0 115 1,-0.2 -2,-0.1 2,-0.1 -5,-0.0 0.544 109.4 44.3 -75.0 -9.4 8.8 -7.6 19.4 12 15 A H G X4 S+ 0 0 47 -3,-2.9 3,-1.8 2,-0.1 4,-0.4 0.563 86.6 89.7-105.5 -16.5 10.9 -4.9 17.5 13 16 A W G XX S+ 0 0 6 -4,-0.8 4,-2.6 -3,-0.5 3,-1.2 0.780 72.8 70.0 -62.4 -27.8 8.7 -1.8 17.8 14 17 A H G 34 S+ 0 0 66 -4,-0.4 -1,-0.3 1,-0.3 7,-0.1 0.739 87.0 67.4 -62.6 -22.0 10.1 -0.6 21.1 15 18 A K G <4 S+ 0 0 126 -3,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.849 117.4 22.9 -72.8 -31.7 13.4 0.4 19.4 16 19 A D T <4 S+ 0 0 104 -3,-1.2 -2,-0.2 -4,-0.4 -1,-0.2 0.684 136.2 37.0 -99.3 -18.1 11.7 3.2 17.3 17 20 A F >< - 0 0 58 -4,-2.6 3,-2.7 1,-0.1 -1,-0.2 -0.780 66.2-178.4-132.1 77.7 8.7 3.6 19.7 18 21 A P G > S+ 0 0 100 0, 0.0 3,-2.0 0, 0.0 -4,-0.1 0.722 75.2 75.9 -58.0 -20.6 9.9 3.2 23.3 19 22 A I G > S+ 0 0 67 1,-0.3 3,-3.6 179,-0.2 5,-0.2 0.704 70.8 90.9 -63.2 -12.3 6.4 3.8 24.7 20 23 A A G < S+ 0 0 7 -3,-2.7 -1,-0.3 1,-0.3 -6,-0.1 0.777 90.2 45.0 -47.8 -26.9 5.9 0.2 23.5 21 24 A K G < S+ 0 0 140 -3,-2.0 -1,-0.3 -4,-0.1 -2,-0.2 0.066 97.3 126.3-105.9 28.0 7.1 -0.7 27.0 22 25 A G S < S- 0 0 13 -3,-3.6 3,-0.5 1,-0.1 -3,-0.1 0.124 72.7 -98.3 -79.6-168.6 4.9 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 0.512 112.2 35.2 -91.5 -8.7 2.3 1.8 31.4 24 27 A R S S+ 0 0 46 -5,-0.2 -1,-0.2 224,-0.1 2,-0.2 -0.313 78.6 155.6-143.3 55.1 -0.9 1.7 29.5 25 28 A Q - 0 0 2 -3,-0.5 220,-0.2 221,-0.4 170,-0.1 -0.552 32.4-102.1 -83.5 154.1 -0.2 -0.4 26.3 26 29 A S S S+ 0 0 0 168,-0.4 2,-0.2 -2,-0.2 -2,-0.0 -0.889 77.7 40.6-126.5 159.9 -2.8 -2.3 24.3 27 30 A P + 0 0 0 0, 0.0 218,-2.8 0, 0.0 2,-0.3 0.577 66.0 177.1 -75.6-178.3 -4.1 -4.9 23.6 28 31 A V - 0 0 1 216,-0.3 77,-1.2 -2,-0.2 2,-0.4 -0.925 36.6 -99.7-135.6 164.7 -4.5 -6.8 26.9 29 32 A D E -a 105 0A 32 216,-0.4 2,-0.9 -2,-0.3 77,-0.2 -0.704 34.1-139.0 -79.5 131.3 -6.0 -10.1 28.0 30 33 A I E -a 106 0A 0 75,-3.2 77,-2.7 -2,-0.4 2,-0.9 -0.852 11.0-158.9 -96.9 103.2 -9.4 -9.5 29.5 31 34 A D > - 0 0 61 -2,-0.9 4,-1.4 75,-0.2 3,-0.4 -0.795 5.8-160.9 -79.4 102.9 -9.6 -11.8 32.6 32 35 A T T 4 S+ 0 0 45 -2,-0.9 -1,-0.2 1,-0.2 222,-0.0 0.774 83.4 56.6 -67.9 -23.5 -13.4 -11.9 32.9 33 36 A H T 4 S+ 0 0 156 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.0 0.887 112.8 39.3 -75.6 -27.7 -13.3 -13.1 36.5 34 37 A T T 4 S+ 0 0 103 -3,-0.4 -2,-0.2 2,-0.1 -1,-0.2 0.567 86.5 106.6-100.4 -5.5 -11.3 -10.1 37.7 35 38 A A S < S- 0 0 16 -4,-1.4 2,-0.6 218,-0.1 218,-0.2 -0.432 73.2-128.2 -65.9 138.1 -12.9 -7.4 35.6 36 39 A K E -c 253 0B 136 216,-2.1 218,-2.5 -2,-0.1 2,-0.2 -0.842 8.3-127.6 -96.2 125.7 -15.1 -5.4 38.0 37 40 A Y E -c 254 0B 99 -2,-0.6 218,-0.2 216,-0.2 220,-0.1 -0.426 24.8-160.6 -64.3 130.5 -18.8 -4.8 37.2 38 41 A D > - 0 0 29 216,-2.7 3,-1.8 -2,-0.2 -1,-0.1 -0.896 13.5-168.4-121.2 105.4 -19.2 -1.0 37.6 39 42 A P T 3 S+ 0 0 99 0, 0.0 -1,-0.1 0, 0.0 216,-0.0 0.620 86.3 67.7 -71.2 -6.1 -22.9 -0.2 38.0 40 43 A S T 3 S+ 0 0 87 -3,-0.1 2,-0.1 2,-0.1 215,-0.1 0.568 78.2 102.3 -82.7 -12.0 -21.9 3.6 37.4 41 44 A L < - 0 0 27 -3,-1.8 3,-0.1 213,-0.2 38,-0.0 -0.488 68.1-138.3 -73.3 143.7 -21.1 2.7 33.8 42 45 A K - 0 0 125 37,-1.1 39,-0.1 -2,-0.1 3,-0.1 -0.611 26.7 -86.4-100.2 161.8 -23.7 3.9 31.3 43 46 A P - 0 0 115 0, 0.0 36,-1.9 0, 0.0 2,-0.2 -0.383 53.3-107.0 -54.2 144.5 -25.1 2.1 28.2 44 47 A L E -D 78 0B 13 141,-0.3 2,-0.6 34,-0.2 34,-0.2 -0.553 27.9-145.7 -70.2 144.3 -22.9 2.8 25.3 45 48 A S E -D 77 0B 31 32,-3.0 32,-2.3 -2,-0.2 2,-0.6 -0.937 18.0-178.9-111.5 112.2 -24.6 5.2 22.8 46 49 A V E -D 76 0B 32 -2,-0.6 2,-0.7 30,-0.2 30,-0.2 -0.948 1.7-177.3-112.3 111.3 -23.6 4.4 19.2 47 50 A S E +D 75 0B 40 28,-3.0 28,-2.0 -2,-0.6 3,-0.2 -0.794 23.7 144.7-115.7 86.1 -25.2 6.9 16.8 48 51 A Y > + 0 0 3 -2,-0.7 3,-1.8 26,-0.2 130,-0.2 0.327 32.7 110.7-105.3 8.3 -24.3 5.8 13.3 49 52 A D T 3 S+ 0 0 95 1,-0.3 -1,-0.1 127,-0.1 25,-0.1 0.805 87.1 36.5 -55.2 -31.1 -27.5 6.7 11.4 50 53 A Q T 3 S+ 0 0 126 23,-1.0 -1,-0.3 -3,-0.2 24,-0.1 0.172 83.2 146.3-112.8 19.1 -25.9 9.6 9.5 51 54 A A < - 0 0 24 -3,-1.8 2,-0.5 1,-0.1 23,-0.1 -0.282 33.9-155.7 -53.4 141.5 -22.5 8.1 8.9 52 55 A T - 0 0 47 16,-0.3 16,-2.8 122,-0.1 2,-0.2 -0.891 5.7-164.9-122.9 93.9 -20.8 9.0 5.6 53 56 A S E +E 67 0B 1 -2,-0.5 121,-0.6 122,-0.3 14,-0.3 -0.538 11.5 174.1 -72.0 152.1 -18.2 6.5 4.5 54 57 A L E - 0 0 79 12,-3.2 118,-2.1 1,-0.4 2,-0.3 0.678 49.7 -6.9-122.8 -44.8 -16.0 7.8 1.8 55 58 A R E -EF 66 171B 85 11,-1.1 11,-3.0 116,-0.3 -1,-0.4 -0.991 46.7-133.2-156.2 159.7 -13.1 5.5 0.8 56 59 A I E -EF 65 170B 0 114,-2.6 114,-2.2 -2,-0.3 2,-0.4 -0.984 27.3-170.5-127.5 134.2 -11.4 2.2 1.6 57 60 A L E -EF 64 169B 34 7,-2.4 7,-2.8 -2,-0.4 2,-0.7 -0.988 24.1-145.8-130.2 129.8 -7.5 2.2 1.7 58 61 A N E -E 63 0B 0 110,-2.7 109,-2.7 -2,-0.4 5,-0.2 -0.912 21.1-177.7 -88.5 112.3 -4.9 -0.6 2.0 59 62 A N - 0 0 52 3,-1.9 4,-0.1 -2,-0.7 -1,-0.1 0.283 51.7-100.3 -96.9 10.5 -2.3 1.2 4.1 60 63 A G S S+ 0 0 6 2,-0.5 3,-0.1 166,-0.2 106,-0.1 0.380 118.5 53.8 87.3 -9.2 0.2 -1.7 4.0 61 64 A H S S- 0 0 41 1,-0.6 2,-0.2 -58,-0.1 166,-0.1 0.591 125.0 -30.5-120.1 -36.1 -0.8 -2.9 7.5 62 65 A A S S- 0 0 6 -5,-0.1 -3,-1.9 31,-0.1 -1,-0.6 -0.788 71.4 -87.5-157.9-168.9 -4.6 -3.3 7.2 63 66 A F E -E 58 0B 0 -2,-0.2 2,-0.5 29,-0.2 29,-0.5 -0.991 34.1-153.6-118.4 141.3 -7.4 -1.7 5.3 64 67 A N E -E 57 0B 23 -7,-2.8 -7,-2.4 -2,-0.4 2,-0.6 -0.910 7.6-153.9-112.1 132.5 -9.2 1.3 6.6 65 68 A V E -EG 56 90B 0 25,-2.8 25,-2.0 -2,-0.5 2,-0.3 -0.921 29.8-152.1 -98.1 118.0 -12.8 2.3 5.7 66 69 A E E -EG 55 89B 46 -11,-3.0 -12,-3.2 -2,-0.6 -11,-1.1 -0.736 10.5-157.6-101.4 151.1 -12.7 6.1 6.2 67 70 A F E -E 53 0B 9 21,-2.6 2,-0.8 -2,-0.3 -14,-0.2 -0.835 29.9-104.8-123.4 153.0 -15.6 8.4 7.1 68 71 A D + 0 0 35 -16,-2.8 -16,-0.3 -2,-0.3 3,-0.2 -0.706 40.4 172.6 -71.2 111.1 -16.3 12.1 6.7 69 72 A D + 0 0 40 -2,-0.8 -1,-0.1 1,-0.1 17,-0.1 -0.033 45.6 107.3-112.2 29.7 -15.6 13.3 10.3 70 73 A S S S+ 0 0 85 56,-0.0 2,-0.3 2,-0.0 -1,-0.1 0.422 87.1 28.0 -89.4 2.2 -15.9 17.1 9.4 71 74 A Q S S- 0 0 119 -3,-0.2 2,-2.0 3,-0.0 3,-0.3 -0.955 100.9 -87.0-149.0 172.9 -19.3 17.2 11.2 72 75 A D S S+ 0 0 92 -2,-0.3 3,-0.2 1,-0.2 -22,-0.1 -0.206 78.3 124.7 -80.2 58.4 -21.1 15.3 14.1 73 76 A K S S+ 0 0 50 -2,-2.0 -23,-1.0 1,-0.3 2,-0.3 0.673 70.4 24.4 -91.6 -33.1 -22.5 12.5 12.0 74 77 A A S S+ 0 0 4 -3,-0.3 13,-2.9 -24,-0.1 2,-0.4 -0.840 83.5 169.1-136.6 104.0 -21.4 9.1 13.4 75 78 A V E -DH 47 86B 15 -28,-2.0 -28,-3.0 -2,-0.3 2,-0.5 -0.917 29.4-151.3-133.7 150.5 -20.6 9.5 17.1 76 79 A L E +DH 46 85B 0 9,-2.9 9,-2.6 -2,-0.4 2,-0.3 -0.957 32.3 145.4-111.3 135.8 -19.9 7.4 20.2 77 80 A K E +D 45 0B 95 -32,-2.3 -32,-3.0 -2,-0.5 7,-0.1 -0.880 36.1 40.5-157.1-179.9 -20.8 8.6 23.6 78 81 A G E > S+D 44 0B 18 5,-0.4 3,-2.4 3,-0.3 -34,-0.2 -0.320 73.5 89.8 69.3-151.7 -22.0 7.4 27.0 79 82 A G T 3 S- 0 0 3 -36,-1.9 -37,-1.1 1,-0.3 -1,-0.1 -0.421 121.0 -29.4 62.0-134.7 -20.5 4.2 28.3 80 83 A P T 3 S+ 0 0 41 0, 0.0 -1,-0.3 0, 0.0 2,-0.2 0.442 116.3 109.9 -87.4 0.2 -17.4 5.2 30.2 81 84 A L < - 0 0 11 -3,-2.4 2,-0.5 -39,-0.1 -3,-0.3 -0.526 56.8-150.7 -86.8 148.8 -16.8 8.4 28.0 82 85 A D S S- 0 0 142 -2,-0.2 2,-0.1 -5,-0.1 -1,-0.0 -0.920 70.7 -5.6-104.3 131.9 -17.2 12.0 28.9 83 86 A G S S- 0 0 54 -2,-0.5 -5,-0.4 38,-0.1 2,-0.4 -0.371 99.3 -45.3 83.9-166.6 -18.2 14.0 25.9 84 87 A T - 0 0 38 -7,-0.1 38,-3.0 -2,-0.1 2,-0.5 -0.912 39.7-163.1-124.5 126.9 -18.6 13.1 22.2 85 88 A Y E -HI 76 121B 5 -9,-2.6 -9,-2.9 -2,-0.4 2,-0.4 -0.939 13.7-142.5-116.3 129.3 -16.3 11.0 20.0 86 89 A R E -HI 75 120B 37 34,-2.9 34,-2.1 -2,-0.5 2,-0.3 -0.772 18.7-117.0 -98.0 135.2 -16.5 11.1 16.2 87 90 A L E + I 0 119B 2 -13,-2.9 32,-0.3 -2,-0.4 -14,-0.1 -0.515 37.5 164.9 -67.2 127.0 -16.0 8.1 13.9 88 91 A I E - 0 0 36 30,-2.8 -21,-2.6 1,-0.4 2,-0.3 0.745 60.7 -27.3-109.6 -37.1 -13.0 8.5 11.6 89 92 A Q E -GI 66 118B 33 29,-1.2 29,-2.9 -23,-0.3 -1,-0.4 -0.982 47.1-141.9-165.3 163.8 -12.3 5.0 10.3 90 93 A F E +GI 65 117B 0 -25,-2.0 -25,-2.8 -2,-0.3 2,-0.3 -0.966 23.0 162.3-131.8 159.0 -12.6 1.3 11.0 91 94 A H E - I 0 116B 23 25,-1.8 25,-3.3 -2,-0.3 2,-0.3 -0.930 23.5-127.9-156.9 175.9 -10.2 -1.5 10.3 92 95 A F E - I 0 115B 0 -29,-0.5 2,-0.3 -2,-0.3 -29,-0.2 -0.856 0.4-148.6-129.1 165.3 -9.6 -5.1 11.3 93 96 A H E + I 0 114B 3 21,-1.9 21,-2.3 -2,-0.3 2,-0.3 -0.976 31.8 167.6-127.4 140.9 -6.7 -7.3 12.6 94 97 A W E - I 0 113B 0 -2,-0.3 146,-1.3 19,-0.2 145,-0.9 -0.941 24.4-114.0-152.3 171.6 -6.8 -11.0 11.6 95 98 A G - 0 0 0 17,-1.3 6,-0.1 5,-0.6 3,-0.1 -0.469 23.6-119.3-105.8 177.3 -4.9 -14.2 11.5 96 99 A S S S+ 0 0 42 142,-0.2 2,-0.3 -2,-0.1 5,-0.1 0.599 106.6 31.1 -84.7 -12.1 -3.4 -16.7 9.0 97 100 A L S > S- 0 0 106 3,-0.3 3,-1.6 15,-0.1 -2,-0.2 -0.937 89.9-110.8-140.3 157.3 -5.6 -19.3 10.7 98 101 A D T 3 S+ 0 0 76 -2,-0.3 48,-0.1 1,-0.3 15,-0.1 0.748 109.8 69.9 -67.4 -22.9 -9.1 -19.1 12.3 99 102 A G T 3 S+ 0 0 58 13,-0.1 2,-0.3 2,-0.1 -1,-0.3 0.411 106.8 26.2 -79.0 7.7 -7.5 -19.8 15.7 100 103 A Q < + 0 0 53 -3,-1.6 -5,-0.6 12,-0.1 -3,-0.3 -0.965 65.1 99.7-155.8 165.3 -5.7 -16.4 16.0 101 104 A G + 0 0 0 1,-0.6 13,-0.3 -2,-0.3 11,-0.2 0.014 54.6 108.0 145.9 -35.3 -6.0 -12.9 14.8 102 105 A S - 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