==== 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 15-MAR-10 3M67 . 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) . 12079.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 165 64.2 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 . 1 0.4 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 9.7 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 . 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 . 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 0 201 0, 0.0 2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -38.7 10.0 0.2 8.5 2 5 A W + 0 0 51 11,-0.1 2,-0.2 2,-0.1 7,-0.2 -0.339 360.0 137.3 -57.4 148.2 7.8 -1.2 11.3 3 6 A G - 0 0 8 5,-2.7 10,-0.1 2,-0.1 58,-0.1 -0.819 63.4 -81.1-161.6-151.2 5.6 -4.1 10.3 4 7 A Y S S+ 0 0 32 -2,-0.2 5,-0.2 5,-0.2 237,-0.1 0.410 82.7 107.3-115.6 6.0 4.4 -7.6 11.5 5 8 A G S > S- 0 0 37 4,-0.1 4,-2.1 3,-0.1 -2,-0.1 -0.017 83.7 -93.8 -78.9-178.7 7.5 -9.8 10.6 6 9 A K T 4 S+ 0 0 178 1,-0.2 5,-0.1 2,-0.2 -1,-0.1 0.862 125.2 35.0 -56.7 -37.0 10.3 -11.6 12.4 7 10 A H T 4 S+ 0 0 151 1,-0.1 -1,-0.2 4,-0.0 -5,-0.0 0.645 134.4 20.8 -97.2 -26.2 12.6 -8.7 11.8 8 11 A N T 4 S+ 0 0 51 -6,-0.1 -5,-2.7 3,-0.0 -2,-0.2 0.201 95.8 113.7-131.7 12.5 10.3 -5.6 12.2 9 12 A G S >X S- 0 0 2 -4,-2.1 3,-2.2 -5,-0.2 4,-0.8 0.096 86.0 -61.8 -83.0-168.4 7.2 -7.0 14.1 10 13 A P G >4 S+ 0 0 26 0, 0.0 3,-0.7 0, 0.0 4,-0.4 0.763 129.4 58.7 -48.7 -37.4 5.9 -6.2 17.6 11 14 A E G 34 S+ 0 0 146 1,-0.2 3,-0.2 2,-0.1 -5,-0.1 0.691 109.3 48.2 -69.6 -18.5 9.0 -7.4 19.5 12 15 A H G X> S+ 0 0 60 -3,-2.2 3,-1.7 1,-0.1 4,-0.6 0.578 86.7 88.4 -87.2 -20.7 11.0 -4.8 17.5 13 16 A W H < - 0 0 53 -4,-2.3 3,-2.3 1,-0.1 -1,-0.2 -0.789 64.9-177.1-140.0 79.0 8.8 3.9 19.8 18 21 A P G > S+ 0 0 97 0, 0.0 3,-1.9 0, 0.0 -4,-0.1 0.749 76.9 77.5 -57.9 -26.5 10.0 3.5 23.4 19 22 A I G > S+ 0 0 63 1,-0.3 3,-2.8 179,-0.2 5,-0.2 0.680 71.3 90.6 -55.6 -14.2 6.4 4.0 24.7 20 23 A A G < S+ 0 0 7 -3,-2.3 -1,-0.3 1,-0.3 -6,-0.1 0.802 90.7 43.5 -45.3 -31.8 6.0 0.3 23.6 21 24 A K G < S+ 0 0 143 -3,-1.9 -1,-0.3 -4,-0.1 -2,-0.2 0.141 96.9 126.3-105.3 23.4 7.1 -0.6 27.1 22 25 A G S < S- 0 0 15 -3,-2.8 3,-0.5 1,-0.1 -3,-0.0 0.134 73.1 -98.6 -80.7-169.3 5.0 2.1 28.8 23 26 A E S S+ 0 0 113 1,-0.2 226,-0.3 225,-0.1 -1,-0.1 0.559 112.6 38.2 -91.2 -11.0 2.4 2.0 31.6 24 27 A R S S+ 0 0 46 -5,-0.2 -1,-0.2 224,-0.1 2,-0.2 -0.310 78.5 154.5-136.1 54.6 -0.8 1.9 29.6 25 28 A Q - 0 0 3 -3,-0.5 220,-0.2 221,-0.4 170,-0.1 -0.579 31.9-102.6 -90.0 153.5 -0.2 -0.3 26.4 26 29 A S S S+ 0 0 0 168,-0.5 2,-0.2 -2,-0.2 78,-0.0 -0.906 77.2 40.2-126.6 155.1 -2.8 -2.2 24.3 27 30 A P + 0 0 0 0, 0.0 218,-2.5 0, 0.0 2,-0.3 0.547 65.3 176.7 -83.3-175.3 -4.0 -4.8 23.7 28 31 A V - 0 0 2 216,-0.3 77,-1.4 -2,-0.2 2,-0.4 -0.923 37.0-101.5-140.4 161.5 -4.5 -6.7 26.9 29 32 A D E -a 105 0A 30 216,-0.4 2,-0.8 -2,-0.3 77,-0.2 -0.747 35.1-138.2 -81.6 137.7 -5.9 -10.0 28.0 30 33 A I E -a 106 0A 1 75,-2.9 77,-2.6 -2,-0.4 2,-1.0 -0.883 10.3-157.7-102.8 103.9 -9.4 -9.4 29.5 31 34 A D >> - 0 0 67 -2,-0.8 3,-1.9 75,-0.2 4,-1.3 -0.789 4.8-157.5 -84.0 103.4 -9.7 -11.6 32.5 32 35 A T T 34 S+ 0 0 39 -2,-1.0 -1,-0.2 1,-0.3 74,-0.0 0.676 87.5 49.4 -63.6 -18.7 -13.5 -11.8 32.8 33 36 A H T 34 S+ 0 0 171 1,-0.1 -1,-0.3 -3,-0.1 -2,-0.0 0.532 110.4 47.6-100.1 -4.0 -13.4 -12.8 36.5 34 37 A T T <4 S+ 0 0 115 -3,-1.9 -2,-0.2 2,-0.1 218,-0.1 0.558 89.1 104.4-107.0 -13.1 -11.0 -10.0 37.6 35 38 A A S < S- 0 0 19 -4,-1.3 2,-0.6 216,-0.1 218,-0.2 -0.449 73.4-125.4 -67.1 135.0 -13.0 -7.3 35.7 36 39 A K E -c 253 0B 139 216,-2.3 218,-2.9 -2,-0.1 2,-0.3 -0.798 11.1-131.7 -95.4 121.8 -15.1 -5.1 38.0 37 40 A Y E -c 254 0B 88 -2,-0.6 218,-0.2 216,-0.2 220,-0.1 -0.482 22.7-163.5 -63.8 124.8 -18.8 -4.7 37.4 38 41 A D > - 0 0 38 216,-2.9 3,-2.2 -2,-0.3 -1,-0.1 -0.807 15.8-174.5-119.8 89.7 -19.6 -1.0 37.6 39 42 A P T 3 S+ 0 0 94 0, 0.0 -1,-0.1 0, 0.0 216,-0.1 0.622 85.0 65.2 -53.7 -14.3 -23.4 -0.2 38.0 40 43 A S T 3 S+ 0 0 91 2,-0.1 2,-0.2 0, 0.0 215,-0.1 0.580 76.7 104.0 -84.2 -12.0 -22.5 3.5 37.6 41 44 A L S < S- 0 0 26 -3,-2.2 3,-0.1 213,-0.2 38,-0.0 -0.525 70.4-128.3 -71.3 138.8 -21.3 3.2 34.0 42 45 A K - 0 0 141 37,-1.3 39,-0.1 -2,-0.2 -1,-0.1 -0.341 30.2 -88.7 -83.7 161.5 -23.8 4.5 31.4 43 46 A P - 0 0 114 0, 0.0 36,-2.3 0, 0.0 2,-0.2 -0.425 52.0-104.2 -65.1 152.9 -25.1 2.6 28.4 44 47 A L E -D 78 0B 12 141,-0.3 2,-0.6 34,-0.3 34,-0.2 -0.587 31.1-143.7 -70.6 140.8 -22.8 3.1 25.4 45 48 A S E +D 77 0B 43 32,-3.2 32,-1.9 -2,-0.2 2,-0.7 -0.914 19.9 179.8-111.5 111.5 -24.4 5.5 22.9 46 49 A V E -D 76 0B 36 -2,-0.6 2,-0.7 30,-0.2 30,-0.2 -0.897 1.9-179.7-111.5 106.2 -23.6 4.6 19.3 47 50 A S E +D 75 0B 39 28,-2.9 28,-1.9 -2,-0.7 3,-0.2 -0.786 21.5 146.4-109.9 89.5 -25.2 7.0 16.8 48 51 A Y > + 0 0 2 -2,-0.7 3,-1.9 26,-0.2 130,-0.2 0.329 33.7 111.0-104.1 5.0 -24.3 5.9 13.3 49 52 A D T 3 S+ 0 0 104 1,-0.3 -1,-0.1 127,-0.1 25,-0.1 0.869 87.6 35.7 -48.2 -42.0 -27.5 6.9 11.4 50 53 A Q T 3 S+ 0 0 127 23,-0.8 -1,-0.3 -3,-0.2 24,-0.2 0.223 83.0 147.4-105.4 18.4 -25.8 9.7 9.5 51 54 A A < - 0 0 22 -3,-1.9 2,-0.5 22,-0.1 23,-0.1 -0.242 30.4-159.4 -53.7 131.8 -22.3 8.1 8.9 52 55 A T - 0 0 47 16,-0.4 16,-2.9 122,-0.1 2,-0.1 -0.857 2.1-162.0-117.1 103.4 -20.6 9.0 5.7 53 56 A S E +E 67 0B 0 -2,-0.5 121,-0.5 122,-0.3 14,-0.3 -0.404 11.1 176.1 -77.9 152.3 -17.9 6.7 4.3 54 57 A L E - 0 0 77 12,-3.5 118,-1.8 1,-0.4 2,-0.3 0.711 51.8 -11.9-117.9 -49.2 -15.5 8.1 1.7 55 58 A R E -EF 66 171B 84 11,-1.1 11,-2.9 116,-0.3 -1,-0.4 -0.979 47.2-131.6-156.8 160.5 -12.7 5.7 0.7 56 59 A I E -EF 65 170B 0 114,-2.8 114,-2.4 -2,-0.3 2,-0.4 -0.988 26.4-171.6-127.8 139.9 -11.0 2.5 1.5 57 60 A L E -EF 64 169B 35 7,-2.0 7,-2.5 -2,-0.4 2,-0.7 -0.987 25.7-146.9-138.3 129.3 -7.2 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 -0.893 20.5 180.0 -88.6 116.6 -4.6 -0.5 2.0 59 62 A N - 0 0 54 3,-1.8 4,-0.1 -2,-0.7 -1,-0.1 0.190 55.5 -99.7-101.8 12.3 -1.7 1.2 4.0 60 63 A G S S+ 0 0 6 2,-0.5 106,-0.1 166,-0.2 3,-0.1 0.377 119.3 58.4 83.4 -3.5 0.5 -1.9 4.0 61 64 A H S S- 0 0 44 1,-0.5 2,-0.2 -58,-0.1 166,-0.1 0.640 122.0 -34.5-119.8 -41.4 -0.6 -2.8 7.6 62 65 A A - 0 0 6 -5,-0.1 -3,-1.8 164,-0.1 -1,-0.5 -0.823 69.5 -85.1-156.1-165.3 -4.4 -3.2 7.2 63 66 A F E -E 58 0B 0 29,-0.2 2,-0.5 -2,-0.2 29,-0.4 -0.991 37.3-155.4-117.0 135.8 -7.3 -1.7 5.2 64 67 A N E -E 57 0B 27 -7,-2.5 -7,-2.0 -2,-0.4 2,-0.6 -0.939 8.2-155.0-110.9 129.2 -8.9 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 -0.923 25.9-154.7 -96.9 119.0 -12.5 2.5 5.7 66 69 A E E -EG 55 89B 40 -11,-2.9 -12,-3.5 -2,-0.6 -11,-1.1 -0.767 8.2-157.6-106.9 144.5 -12.5 6.3 6.2 67 70 A F E -E 53 0B 8 21,-2.7 2,-0.7 -2,-0.3 -14,-0.2 -0.765 30.5-104.0-115.8 153.6 -15.4 8.5 7.1 68 71 A D + 0 0 37 -16,-2.9 -16,-0.4 -2,-0.3 3,-0.3 -0.723 39.8 176.2 -79.1 112.9 -16.1 12.3 6.6 69 72 A D + 0 0 43 -2,-0.7 -1,-0.1 1,-0.2 17,-0.1 -0.051 45.5 109.0-109.6 28.7 -15.6 13.5 10.2 70 73 A S S S+ 0 0 83 2,-0.0 2,-0.3 56,-0.0 -1,-0.2 0.465 83.0 31.3 -89.7 -0.2 -16.1 17.2 9.4 71 74 A Q S S- 0 0 114 -3,-0.3 2,-2.1 3,-0.0 3,-0.3 -0.948 100.3 -88.2-144.1 172.6 -19.5 17.3 11.2 72 75 A D S S+ 0 0 96 -2,-0.3 3,-0.2 1,-0.2 -3,-0.1 -0.507 78.7 126.9 -81.8 72.8 -21.2 15.5 14.1 73 76 A K + 0 0 45 -2,-2.1 -23,-0.8 1,-0.3 2,-0.4 0.658 68.5 24.7-105.4 -30.3 -22.5 12.6 12.0 74 77 A A S S+ 0 0 5 -3,-0.3 13,-3.0 -24,-0.2 2,-0.4 -0.831 83.0 174.5-140.0 95.9 -21.4 9.3 13.5 75 78 A V E -DH 47 86B 12 -28,-1.9 -28,-2.9 -2,-0.4 2,-0.4 -0.888 26.9-155.7-120.4 144.7 -20.7 9.7 17.2 76 79 A L E +DH 46 85B 0 9,-3.0 9,-2.7 -2,-0.4 2,-0.3 -0.907 32.0 140.4-104.2 138.4 -19.9 7.7 20.3 77 80 A K E +DH 45 84B 80 -32,-1.9 -32,-3.2 -2,-0.4 7,-0.1 -0.942 34.8 44.1-157.5-179.2 -20.7 8.9 23.8 78 81 A G E > S+D 44 0B 19 5,-0.5 3,-2.7 -2,-0.3 -34,-0.3 -0.387 74.0 85.7 73.5-149.5 -22.0 7.7 27.2 79 82 A G T 3 S- 0 0 5 -36,-2.3 -37,-1.3 1,-0.3 -1,-0.1 -0.357 121.2 -24.0 54.1-132.9 -20.5 4.5 28.6 80 83 A P T 3 S+ 0 0 37 0, 0.0 -1,-0.3 0, 0.0 2,-0.2 0.376 116.5 110.0 -83.5 6.4 -17.3 5.4 30.4 81 84 A L < - 0 0 17 -3,-2.7 2,-0.4 -39,-0.1 -3,-0.3 -0.564 56.3-151.1 -98.3 150.1 -16.8 8.6 28.3 82 85 A D S S- 0 0 146 -2,-0.2 2,-0.1 -5,-0.1 -1,-0.0 -0.890 72.0 -12.2-103.9 136.0 -17.1 12.3 29.1 83 86 A G S S- 0 0 53 -2,-0.4 -5,-0.5 38,-0.1 2,-0.4 -0.349 99.1 -38.9 71.1-151.8 -18.2 14.3 26.1 84 87 A T E -H 77 0B 25 -7,-0.1 38,-3.0 -2,-0.1 2,-0.4 -0.947 37.5-163.3-133.5 131.0 -18.4 13.3 22.4 85 88 A Y E -HI 76 121B 6 -9,-2.7 -9,-3.0 -2,-0.4 2,-0.4 -0.962 13.7-144.9-121.4 129.4 -16.3 11.2 20.1 86 89 A R E -HI 75 120B 40 34,-2.9 34,-2.1 -2,-0.4 2,-0.3 -0.782 20.3-117.0 -98.7 132.2 -16.5 11.4 16.3 87 90 A L E + I 0 119B 2 -13,-3.0 32,-0.2 -2,-0.4 -14,-0.1 -0.459 38.1 164.7 -63.2 121.8 -16.0 8.3 14.0 88 91 A I E - 0 0 34 30,-2.7 -21,-2.7 1,-0.4 2,-0.3 0.749 58.9 -26.2-103.3 -43.5 -13.0 8.7 11.7 89 92 A Q E -GI 66 118B 29 29,-1.2 29,-2.5 -23,-0.2 -1,-0.4 -0.986 46.7-141.5-159.4 162.7 -12.2 5.2 10.3 90 93 A F E +GI 65 117B 0 -25,-1.9 -25,-2.9 -2,-0.3 2,-0.3 -0.971 22.7 163.7-128.1 157.1 -12.5 1.5 11.0 91 94 A H E - I 0 116B 24 25,-1.7 25,-3.1 -2,-0.3 2,-0.3 -0.922 22.9-130.7-150.9 177.7 -10.0 -1.4 10.2 92 95 A F E - I 0 115B 0 -29,-0.4 2,-0.4 -2,-0.3 -29,-0.2 -0.840 0.3-148.2-131.8 161.3 -9.5 -5.0 11.3 93 96 A H E + I 0 114B 2 21,-1.8 21,-2.0 -2,-0.3 2,-0.3 -0.986 31.5 170.3-125.7 139.1 -6.6 -7.2 12.6 94 97 A W E - I 0 113B 0 -2,-0.4 146,-1.2 19,-0.2 145,-1.0 -0.928 23.3-111.5-150.8 171.4 -6.7 -10.9 11.5 95 98 A G - 0 0 0 17,-1.3 6,-0.1 5,-0.6 3,-0.1 -0.391 23.2-121.4-103.3 170.5 -4.8 -14.2 11.5 96 99 A S S S+ 0 0 47 142,-0.2 2,-0.3 -2,-0.1 5,-0.1 0.567 107.0 24.0 -76.6 -16.3 -3.2 -16.7 9.1 97 100 A L S > S- 0 0 105 3,-0.3 3,-1.5 15,-0.1 -2,-0.2 -0.954 91.0-105.9-146.4 160.4 -5.6 -19.3 10.5 98 101 A D T 3 S+ 0 0 74 -2,-0.3 48,-0.1 1,-0.3 15,-0.1 0.749 110.0 70.8 -63.7 -24.3 -9.0 -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 0.419 106.8 26.8 -79.1 3.9 -7.5 -19.8 15.7 100 103 A Q < + 0 0 51 -3,-1.5 -5,-0.6 12,-0.1 -3,-0.3 -0.980 64.8 102.4-153.9 168.6 -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 -0.044 54.0 106.3 144.1 -38.9 -6.1 -12.8 14.7 102 105 A S - 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