==== 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 3MHI . COMPND 2 MOLECULE: CARBONIC ANHYDRASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.GRAZULIS,E.MANAKOVA,D.GOLOVENKO . 257 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11838.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 166 64.6 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 . 57 22.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.2 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 2 2 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 0 167 0, 0.0 2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 148.5 9.6 0.2 8.6 2 5 A W + 0 0 37 1,-0.1 2,-0.2 11,-0.1 7,-0.2 -0.301 360.0 134.6 -66.9 156.5 7.6 -1.6 11.3 3 6 A G - 0 0 6 5,-2.5 10,-0.1 2,-0.1 -1,-0.1 -0.722 64.4 -88.8-167.9-145.3 5.3 -4.3 10.3 4 7 A Y S S+ 0 0 29 -2,-0.2 5,-0.2 5,-0.2 237,-0.1 -0.026 79.0 118.7-138.5 23.9 4.4 -7.8 11.3 5 8 A G S > S- 0 0 38 235,-0.0 4,-0.7 4,-0.0 3,-0.4 -0.146 85.1 -79.8 -84.5-170.7 6.9 -9.8 9.3 6 9 A K T 4 S+ 0 0 191 1,-0.2 -1,-0.0 2,-0.1 0, 0.0 0.693 126.0 24.0 -59.1 -23.3 9.7 -12.1 10.4 7 10 A H T 4 S+ 0 0 161 5,-0.0 -1,-0.2 1,-0.0 -5,-0.0 0.322 125.8 40.6-130.1 -1.9 12.1 -9.1 11.3 8 11 A N T 4 S+ 0 0 56 -3,-0.4 -5,-2.5 -6,-0.0 -2,-0.1 0.172 84.5 125.8-139.4 22.7 10.0 -6.0 12.0 9 12 A G S >X S- 0 0 1 -4,-0.7 3,-2.5 -5,-0.2 4,-0.6 0.162 79.5 -66.2 -81.5-171.5 7.1 -7.4 14.0 10 13 A P G >4 S+ 0 0 27 0, 0.0 3,-0.8 0, 0.0 4,-0.4 0.762 127.5 60.6 -51.6 -31.4 5.7 -6.4 17.4 11 14 A E G 34 S+ 0 0 123 1,-0.2 3,-0.1 2,-0.1 -2,-0.0 0.588 108.1 48.9 -75.2 -12.3 8.7 -7.5 19.5 12 15 A H G X4 S+ 0 0 52 -3,-2.5 3,-1.4 1,-0.1 4,-0.5 0.580 84.4 87.3 -95.9 -17.0 10.8 -4.9 17.5 13 16 A W G XX S+ 0 0 5 -3,-0.8 4,-2.6 -4,-0.6 3,-1.2 0.777 74.3 70.0 -61.4 -28.0 8.6 -1.8 17.8 14 17 A H G 34 S+ 0 0 65 -4,-0.4 -1,-0.2 1,-0.3 6,-0.1 0.771 87.9 66.3 -61.6 -29.9 10.1 -0.6 21.1 15 18 A K G <4 S+ 0 0 131 -3,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.823 118.5 22.6 -65.7 -32.5 13.4 0.3 19.3 16 19 A D T <4 S+ 0 0 131 -3,-1.2 -2,-0.2 -4,-0.5 -1,-0.2 0.662 135.2 37.5 -98.8 -19.0 11.6 3.0 17.3 17 20 A F >< - 0 0 56 -4,-2.6 3,-2.7 1,-0.1 -1,-0.2 -0.765 65.1-177.1-132.2 78.5 8.6 3.6 19.6 18 21 A P G > S+ 0 0 103 0, 0.0 3,-1.9 0, 0.0 -4,-0.1 0.730 77.5 75.6 -54.6 -26.4 9.9 3.3 23.2 19 22 A I G > S+ 0 0 67 1,-0.3 3,-2.1 179,-0.2 5,-0.2 0.577 70.9 89.4 -63.2 -7.2 6.3 3.9 24.5 20 23 A A G < S+ 0 0 5 -3,-2.7 -1,-0.3 1,-0.3 -6,-0.1 0.775 92.5 42.7 -54.3 -30.2 5.8 0.2 23.4 21 24 A K G < S+ 0 0 138 -3,-1.9 -1,-0.3 -4,-0.1 -2,-0.2 0.005 97.1 127.7-105.5 26.9 6.9 -0.8 26.9 22 25 A G S < S- 0 0 12 -3,-2.1 3,-0.5 1,-0.1 -3,-0.0 0.127 73.1 -97.6 -79.5-171.3 4.8 2.0 28.5 23 26 A E S S+ 0 0 124 1,-0.2 226,-0.3 225,-0.1 -1,-0.1 0.563 113.2 34.9 -89.4 -9.5 2.3 1.9 31.4 24 27 A R S S+ 0 0 46 -5,-0.2 -1,-0.2 224,-0.1 2,-0.2 -0.276 78.7 155.5-144.8 53.7 -1.0 1.8 29.4 25 28 A Q - 0 0 3 -3,-0.5 220,-0.2 221,-0.4 170,-0.1 -0.506 33.4-101.0 -87.7 154.2 -0.3 -0.3 26.2 26 29 A S S S+ 0 0 0 168,-0.4 2,-0.2 -2,-0.2 78,-0.1 -0.899 78.3 40.9-123.6 156.1 -2.9 -2.2 24.2 27 30 A P + 0 0 0 0, 0.0 218,-2.7 0, 0.0 2,-0.3 0.589 65.4 179.0 -78.9 178.5 -4.2 -4.8 23.6 28 31 A V - 0 0 1 216,-0.3 77,-1.2 -2,-0.2 2,-0.4 -0.909 36.1-101.0-137.2 158.5 -4.6 -6.7 26.9 29 32 A D E -a 105 0A 27 216,-0.4 2,-0.9 -2,-0.3 77,-0.2 -0.721 34.8-137.6 -72.6 134.3 -6.0 -10.0 27.9 30 33 A I E -a 106 0A 0 75,-3.2 77,-3.1 -2,-0.4 2,-1.0 -0.856 11.0-158.1 -98.9 104.1 -9.5 -9.5 29.4 31 34 A D >> - 0 0 66 -2,-0.9 4,-1.4 75,-0.2 3,-0.6 -0.803 5.2-164.0 -85.1 100.3 -9.6 -11.7 32.5 32 35 A T T 34 S+ 0 0 42 -2,-1.0 -1,-0.2 1,-0.3 222,-0.0 0.765 84.1 57.4 -63.0 -28.1 -13.5 -11.9 32.8 33 36 A H T 34 S+ 0 0 168 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.882 113.5 36.7 -73.2 -32.7 -13.3 -13.2 36.4 34 37 A T T <4 S+ 0 0 102 -3,-0.6 2,-0.4 2,-0.1 -2,-0.2 0.536 88.0 102.3 -99.1 -11.5 -11.4 -10.1 37.6 35 38 A A S < S- 0 0 13 -4,-1.4 2,-0.5 216,-0.1 218,-0.2 -0.626 72.4-135.5 -68.1 128.0 -13.0 -7.3 35.5 36 39 A K E -c 253 0B 137 216,-1.3 218,-2.5 -2,-0.4 2,-0.2 -0.715 8.7-117.0 -96.8 137.2 -15.4 -5.7 38.0 37 40 A Y E -c 254 0B 104 -2,-0.5 218,-0.2 216,-0.2 220,-0.1 -0.452 27.9-159.1 -62.5 132.1 -18.9 -4.8 37.2 38 41 A D > - 0 0 32 216,-2.7 3,-2.2 -2,-0.2 -1,-0.1 -0.910 11.2-169.2-122.3 102.2 -19.2 -1.0 37.5 39 42 A P T 3 S+ 0 0 96 0, 0.0 -1,-0.1 0, 0.0 216,-0.0 0.652 85.1 68.7 -74.5 -10.9 -22.8 0.0 38.0 40 43 A S T 3 S+ 0 0 90 -3,-0.1 2,-0.2 2,-0.1 215,-0.1 0.569 78.8 102.2 -75.6 -10.8 -21.8 3.7 37.4 41 44 A L < - 0 0 29 -3,-2.2 3,-0.1 213,-0.2 38,-0.0 -0.522 66.5-141.6 -69.4 144.0 -21.1 2.8 33.7 42 45 A K - 0 0 127 37,-1.2 2,-0.1 -2,-0.2 39,-0.1 -0.573 27.6 -85.9 -98.8 163.9 -23.8 3.9 31.3 43 46 A P - 0 0 114 0, 0.0 36,-1.9 0, 0.0 2,-0.2 -0.462 52.2-108.3 -60.8 147.2 -25.1 2.2 28.2 44 47 A L E -D 78 0B 13 141,-0.3 2,-0.6 34,-0.3 34,-0.2 -0.520 26.8-145.2 -73.3 144.5 -23.0 2.9 25.2 45 48 A S E -D 77 0B 45 32,-3.1 32,-2.2 -2,-0.2 2,-0.6 -0.949 16.7-177.0-115.7 114.3 -24.6 5.2 22.7 46 49 A V E -D 76 0B 32 -2,-0.6 2,-0.6 30,-0.2 30,-0.2 -0.935 1.0-178.8-107.0 110.3 -23.7 4.4 19.1 47 50 A S E +D 75 0B 41 28,-3.1 28,-2.0 -2,-0.6 3,-0.2 -0.803 24.9 142.2-115.5 86.5 -25.3 6.9 16.7 48 51 A Y > + 0 0 3 -2,-0.6 3,-1.8 26,-0.2 130,-0.2 0.262 32.7 109.9-108.6 7.5 -24.3 5.8 13.1 49 52 A D T 3 S+ 0 0 94 1,-0.3 -1,-0.1 127,-0.1 25,-0.1 0.778 89.0 37.8 -56.7 -30.9 -27.6 6.6 11.3 50 53 A Q T 3 S+ 0 0 122 23,-0.9 -1,-0.3 -3,-0.2 24,-0.2 0.242 83.8 143.6-105.6 11.5 -25.9 9.5 9.4 51 54 A A < - 0 0 22 -3,-1.8 2,-0.5 22,-0.2 18,-0.1 -0.193 33.7-159.7 -48.6 133.9 -22.5 7.9 8.9 52 55 A T - 0 0 46 16,-0.3 16,-2.7 121,-0.1 2,-0.1 -0.850 2.8-163.3-122.5 98.8 -20.9 8.8 5.5 53 56 A S E +E 67 0B 0 -2,-0.5 121,-0.6 122,-0.3 14,-0.3 -0.426 12.5 173.7 -68.4 152.2 -18.2 6.4 4.3 54 57 A L E - 0 0 74 12,-3.4 118,-2.4 1,-0.4 2,-0.3 0.673 51.4 -3.1-124.0 -37.7 -16.0 7.8 1.6 55 58 A R E -EF 66 171B 82 11,-1.1 11,-3.2 116,-0.3 -1,-0.4 -0.990 46.6-136.0-159.6 155.5 -13.1 5.4 0.7 56 59 A I E -EF 65 170B 0 114,-2.6 114,-2.5 -2,-0.3 2,-0.4 -0.990 26.2-170.6-125.4 135.6 -11.3 2.2 1.5 57 60 A L E -EF 64 169B 32 7,-2.5 7,-2.6 -2,-0.4 2,-0.8 -0.976 24.4-146.6-131.4 133.1 -7.6 2.2 1.6 58 61 A N E -E 63 0B 0 110,-2.9 109,-2.8 -2,-0.4 110,-0.3 -0.869 21.6-179.4 -90.9 112.7 -5.0 -0.6 1.9 59 62 A N - 0 0 52 3,-2.0 4,-0.1 -2,-0.8 -1,-0.1 0.286 52.2-101.6-100.7 8.0 -2.3 1.1 4.0 60 63 A G S S+ 0 0 4 2,-0.5 106,-0.1 166,-0.2 3,-0.1 0.339 117.2 54.6 92.2 -5.5 0.1 -1.8 4.0 61 64 A H S S- 0 0 26 1,-0.6 2,-0.2 -58,-0.1 -1,-0.1 0.641 124.4 -26.2-121.9 -42.1 -0.8 -2.9 7.5 62 65 A A S S- 0 0 7 -5,-0.1 -3,-2.0 31,-0.1 -1,-0.6 -0.739 70.8 -93.9-148.7-170.2 -4.6 -3.3 7.3 63 66 A F E -E 58 0B 0 29,-0.3 2,-0.5 -2,-0.2 29,-0.5 -0.984 34.9-153.9-116.7 139.1 -7.5 -1.8 5.2 64 67 A N E -E 57 0B 21 -7,-2.6 -7,-2.5 -2,-0.4 2,-0.7 -0.937 10.1-150.2-112.1 134.9 -9.3 1.3 6.6 65 68 A V E -EG 56 90B 0 25,-2.8 25,-2.2 -2,-0.5 2,-0.3 -0.912 29.2-150.2 -98.0 113.2 -12.8 2.2 5.7 66 69 A E E -EG 55 89B 46 -11,-3.2 -12,-3.4 -2,-0.7 -11,-1.1 -0.723 10.2-159.1 -95.1 141.9 -12.7 6.1 6.0 67 70 A F E -E 53 0B 9 21,-2.6 2,-0.8 -2,-0.3 -14,-0.2 -0.840 29.2-105.7-117.5 152.8 -15.6 8.3 7.0 68 71 A D + 0 0 43 -16,-2.7 -16,-0.3 -2,-0.3 3,-0.2 -0.691 39.9 172.3 -73.9 108.1 -16.3 12.0 6.5 69 72 A D + 0 0 42 -2,-0.8 -1,-0.1 1,-0.1 17,-0.1 0.028 45.6 106.5-108.6 23.2 -15.7 13.4 10.0 70 73 A S S S+ 0 0 88 2,-0.0 2,-0.3 56,-0.0 -1,-0.1 0.462 85.8 34.7 -80.8 0.2 -16.1 17.1 9.1 71 74 A Q S S- 0 0 113 -3,-0.2 2,-1.6 3,-0.0 3,-0.3 -0.951 100.1 -92.9-149.2 159.9 -19.5 17.3 10.8 72 75 A D S S+ 0 0 93 -2,-0.3 3,-0.1 1,-0.2 -3,-0.1 -0.584 77.9 123.7 -84.0 85.0 -21.1 15.6 13.9 73 76 A K + 0 0 45 -2,-1.6 -23,-0.9 1,-0.3 2,-0.5 0.753 65.4 29.1-110.9 -47.1 -22.6 12.6 12.0 74 77 A A S S+ 0 0 5 -3,-0.3 13,-2.9 -24,-0.2 2,-0.4 -0.962 81.2 171.5-127.7 102.9 -21.5 9.1 13.3 75 78 A V E -DH 47 86B 10 -28,-2.0 -28,-3.1 -2,-0.5 2,-0.5 -0.942 29.3-153.4-127.7 148.7 -20.8 9.5 17.1 76 79 A L E +DH 46 85B 0 9,-2.8 9,-2.3 -2,-0.4 2,-0.3 -0.943 32.4 146.8-115.3 135.6 -20.0 7.4 20.0 77 80 A K E +DH 45 84B 77 -32,-2.2 -32,-3.1 -2,-0.5 7,-0.1 -0.919 35.9 37.4-156.9 175.7 -20.9 8.6 23.5 78 81 A G E > S+D 44 0B 18 5,-0.5 3,-2.3 3,-0.3 -34,-0.3 -0.384 72.9 92.8 68.6-153.0 -22.0 7.5 27.0 79 82 A G T 3 S- 0 0 4 -36,-1.9 -37,-1.2 1,-0.3 -1,-0.1 -0.445 120.6 -29.0 64.7-133.6 -20.6 4.2 28.2 80 83 A P T 3 S+ 0 0 41 0, 0.0 -1,-0.3 0, 0.0 2,-0.2 0.441 117.3 112.0 -87.7 -1.0 -17.4 5.2 30.2 81 84 A L < - 0 0 11 -3,-2.3 2,-0.5 -39,-0.1 -3,-0.3 -0.470 56.9-150.3 -86.7 147.4 -17.0 8.4 28.0 82 85 A D - 0 0 133 -2,-0.2 2,-0.1 -5,-0.1 -1,-0.0 -0.938 69.5 -10.5-102.7 126.6 -17.3 12.0 28.8 83 86 A G S S- 0 0 50 -2,-0.5 -5,-0.5 38,-0.1 2,-0.4 -0.414 98.6 -40.5 86.3-157.0 -18.4 14.0 25.8 84 87 A T E -H 77 0B 30 -7,-0.1 38,-2.7 -2,-0.1 2,-0.5 -0.896 40.0-165.9-127.3 128.3 -18.7 13.2 22.1 85 88 A Y E -HI 76 121B 5 -9,-2.3 -9,-2.8 -2,-0.4 2,-0.4 -0.975 15.3-143.1-120.5 131.8 -16.4 11.1 19.9 86 89 A R E -HI 75 120B 35 34,-3.0 34,-2.1 -2,-0.5 2,-0.3 -0.759 18.7-116.7-101.4 133.9 -16.7 11.2 16.1 87 90 A L E + I 0 119B 2 -13,-2.9 32,-0.3 -2,-0.4 -13,-0.2 -0.461 38.5 164.3 -64.9 129.3 -16.1 8.1 13.9 88 91 A I E - 0 0 37 30,-2.8 -21,-2.6 1,-0.4 2,-0.3 0.749 60.4 -23.9-113.7 -35.2 -13.1 8.6 11.5 89 92 A Q E -GI 66 118B 34 29,-1.2 29,-3.1 -23,-0.2 -1,-0.4 -0.984 47.6-143.2-166.9 157.3 -12.4 5.1 10.2 90 93 A F E +GI 65 117B 0 -25,-2.2 -25,-2.8 -2,-0.3 2,-0.3 -0.972 22.7 162.8-126.0 156.1 -12.7 1.4 10.9 91 94 A H E - I 0 116B 24 25,-1.8 25,-3.1 -2,-0.3 2,-0.3 -0.928 23.3-129.3-152.7 177.7 -10.3 -1.5 10.2 92 95 A F E - I 0 115B 0 -29,-0.5 2,-0.4 -2,-0.3 -29,-0.3 -0.868 0.4-148.4-130.6 162.1 -9.7 -5.1 11.3 93 96 A H E + I 0 114B 4 21,-1.9 21,-2.1 -2,-0.3 2,-0.3 -0.976 32.4 168.1-124.4 136.2 -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,-0.8 -0.950 24.9-111.6-149.2 174.6 -6.9 -10.9 11.6 95 98 A G - 0 0 0 17,-1.5 6,-0.1 5,-0.7 3,-0.1 -0.425 22.0-124.2-102.5 177.1 -5.0 -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 0.572 106.1 31.6 -87.8 -12.4 -3.5 -16.6 9.0 97 100 A L S > S- 0 0 107 3,-0.3 3,-1.7 15,-0.1 -2,-0.2 -0.968 89.7-112.7-139.3 158.5 -5.7 -19.3 10.7 98 101 A D T 3 S+ 0 0 74 -2,-0.3 48,-0.1 1,-0.3 15,-0.1 0.800 109.8 71.2 -69.6 -20.5 -9.2 -19.1 12.3 99 102 A G T 3 S+ 0 0 60 13,-0.1 2,-0.3 2,-0.1 -1,-0.3 0.498 106.6 25.4 -74.1 0.3 -7.6 -19.9 15.7 100 103 A Q < + 0 0 52 -3,-1.7 -5,-0.7 12,-0.1 -3,-0.3 -0.964 65.9 98.3-155.9 165.7 -5.8 -16.5 16.0 101 104 A G + 0 0 0 1,-0.6 13,-0.3 -2,-0.3 11,-0.2 0.097 52.7 106.5 143.3 -32.8 -6.1 -12.9 14.8 102 105 A S - 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