==== 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 3MHL . 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) . 11673.0 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 . 16 6.2 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 . 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 . 22 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 13.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 18 7.0 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 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,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-155.2 10.0 0.3 8.3 2 5 A W + 0 0 45 2,-0.1 2,-0.2 1,-0.1 7,-0.2 -0.388 360.0 130.4 -75.6 155.2 7.8 -1.3 11.0 3 6 A G - 0 0 7 5,-2.8 9,-0.1 2,-0.1 10,-0.1 -0.832 64.1 -76.1-167.5-147.6 5.6 -4.2 10.2 4 7 A Y S S+ 0 0 31 -2,-0.2 5,-0.2 5,-0.2 237,-0.1 0.229 81.1 106.3-122.4 17.6 4.7 -7.7 11.3 5 8 A G S > S- 0 0 36 4,-0.1 4,-1.1 1,-0.1 -2,-0.1 -0.082 85.1 -92.9 -88.2-172.9 7.6 -9.9 10.2 6 9 A K T 4 S+ 0 0 169 1,-0.2 -1,-0.1 2,-0.2 5,-0.0 0.856 125.9 38.4 -67.1 -29.3 10.4 -11.7 12.1 7 10 A H T 4 S+ 0 0 164 1,-0.1 -1,-0.2 4,-0.0 -3,-0.0 0.589 132.1 20.0-104.3 -14.0 12.6 -8.6 11.5 8 11 A N T 4 S+ 0 0 61 -6,-0.1 -5,-2.8 5,-0.0 -2,-0.2 0.173 96.1 122.6-137.2 19.3 10.3 -5.6 11.8 9 12 A G S >X S- 0 0 0 -4,-1.1 3,-2.7 -5,-0.2 4,-0.7 0.036 81.8 -70.9 -86.0-176.7 7.4 -7.1 13.9 10 13 A P G >4 S+ 0 0 22 0, 0.0 3,-0.9 0, 0.0 4,-0.4 0.776 128.6 58.9 -46.0 -38.3 5.9 -6.2 17.2 11 14 A E G 34 S+ 0 0 114 1,-0.2 3,-0.2 2,-0.1 -5,-0.1 0.713 108.7 48.1 -67.5 -19.4 8.9 -7.4 19.2 12 15 A H G X> S+ 0 0 47 -3,-2.7 3,-1.6 1,-0.1 4,-0.5 0.594 87.1 88.1 -88.7 -15.7 11.0 -4.9 17.3 13 16 A W H XX S+ 0 0 5 -3,-0.9 4,-2.1 -4,-0.7 3,-0.7 0.768 70.9 70.1 -62.8 -27.4 8.8 -1.9 17.7 14 17 A H H 34 S+ 0 0 64 -4,-0.4 -1,-0.3 1,-0.2 7,-0.1 0.723 88.5 67.7 -67.7 -20.2 10.2 -0.6 20.9 15 18 A K H <4 S+ 0 0 130 -3,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.900 115.4 25.0 -67.2 -42.1 13.5 0.5 19.1 16 19 A D H << S+ 0 0 119 -3,-0.7 -2,-0.2 -4,-0.5 -1,-0.2 0.696 136.5 34.4 -89.6 -19.1 11.8 3.2 17.1 17 20 A F >< - 0 0 49 -4,-2.1 3,-2.1 1,-0.1 -1,-0.2 -0.797 64.5-176.2-141.6 84.3 8.9 3.8 19.5 18 21 A P G > S+ 0 0 98 0, 0.0 3,-1.9 0, 0.0 -4,-0.1 0.660 76.4 78.8 -56.7 -24.8 10.0 3.3 23.1 19 22 A I G > S+ 0 0 60 1,-0.3 3,-3.4 179,-0.2 5,-0.2 0.709 70.8 88.6 -58.3 -16.7 6.5 3.8 24.4 20 23 A A G < S+ 0 0 7 -3,-2.1 -1,-0.3 1,-0.3 -6,-0.1 0.782 92.4 42.6 -47.6 -30.0 6.0 0.2 23.3 21 24 A K G < S+ 0 0 139 -3,-1.9 -1,-0.3 -7,-0.1 -2,-0.2 0.158 97.2 126.1-104.5 21.1 7.2 -0.7 26.8 22 25 A G S X S- 0 0 16 -3,-3.4 3,-0.6 1,-0.1 -3,-0.1 0.050 74.4 -98.1 -78.1-177.4 5.1 2.0 28.4 23 26 A E T 3 S+ 0 0 129 1,-0.2 226,-0.2 225,-0.1 -1,-0.1 0.548 112.6 37.0 -78.4 -13.9 2.6 1.8 31.2 24 27 A R T 3 S+ 0 0 43 -5,-0.2 -1,-0.2 224,-0.1 2,-0.2 -0.299 78.2 156.1-139.5 53.2 -0.7 1.7 29.2 25 28 A Q < - 0 0 2 -3,-0.6 220,-0.2 221,-0.3 170,-0.1 -0.510 32.3-101.8 -86.6 147.7 0.0 -0.4 26.1 26 29 A S S S+ 0 0 0 168,-0.5 2,-0.2 -2,-0.2 -2,-0.0 -0.905 77.1 39.5-122.1 156.4 -2.6 -2.3 24.0 27 30 A P + 0 0 0 0, 0.0 218,-2.4 0, 0.0 2,-0.3 0.571 65.3 178.1 -81.5-178.1 -3.8 -4.8 23.4 28 31 A V - 0 0 1 216,-0.3 77,-1.3 -2,-0.2 2,-0.5 -0.890 36.3 -99.0-137.9 162.5 -4.3 -6.8 26.6 29 32 A D E -a 105 0A 33 216,-0.5 2,-0.8 -2,-0.3 77,-0.2 -0.760 35.4-138.3 -81.0 132.2 -5.7 -10.1 27.6 30 33 A I E -a 106 0A 0 75,-3.7 77,-3.2 -2,-0.5 2,-1.0 -0.844 10.9-160.2 -93.3 106.7 -9.2 -9.6 29.1 31 34 A D > - 0 0 60 -2,-0.8 4,-1.3 75,-0.2 3,-0.4 -0.776 4.9-162.8 -86.7 100.2 -9.4 -11.7 32.1 32 35 A T T 4 S+ 0 0 45 -2,-1.0 -1,-0.2 1,-0.3 74,-0.0 0.634 84.3 53.9 -69.1 -13.8 -13.3 -11.9 32.4 33 36 A H T 4 S+ 0 0 158 1,-0.1 -1,-0.3 3,-0.0 -2,-0.0 0.831 112.0 41.7 -91.4 -32.5 -13.2 -13.1 35.9 34 37 A T T 4 S+ 0 0 99 -3,-0.4 -2,-0.2 2,-0.1 2,-0.2 0.511 87.1 110.6 -92.8 -1.2 -11.0 -10.3 37.2 35 38 A A S < S- 0 0 16 -4,-1.3 2,-0.7 216,-0.1 218,-0.2 -0.492 72.7-122.6 -65.3 138.8 -12.8 -7.5 35.2 36 39 A K E -c 253 0B 119 216,-2.8 218,-3.2 -2,-0.2 2,-0.2 -0.758 13.9-132.3 -93.3 119.9 -14.7 -5.3 37.6 37 40 A Y E -c 254 0B 98 -2,-0.7 218,-0.2 216,-0.2 220,-0.1 -0.470 22.3-165.5 -62.8 130.2 -18.4 -4.9 37.1 38 41 A D > - 0 0 35 216,-2.5 3,-2.8 -2,-0.2 -1,-0.1 -0.779 17.2-174.9-125.4 88.7 -19.2 -1.2 37.2 39 42 A P T 3 S+ 0 0 96 0, 0.0 -1,-0.1 0, 0.0 216,-0.1 0.613 86.2 68.8 -55.1 -11.6 -23.1 -0.4 37.6 40 43 A S T 3 S+ 0 0 94 -3,-0.1 2,-0.3 2,-0.1 215,-0.1 0.549 76.7 104.5 -78.2 -11.2 -22.0 3.3 37.3 41 44 A L < - 0 0 30 -3,-2.8 3,-0.1 213,-0.2 38,-0.1 -0.580 69.0-133.2 -77.8 134.8 -21.0 2.7 33.6 42 45 A K - 0 0 109 37,-1.2 2,-0.1 -2,-0.3 39,-0.1 -0.372 29.1 -93.1 -81.7 156.5 -23.5 4.2 31.0 43 46 A P - 0 0 112 0, 0.0 36,-2.8 0, 0.0 2,-0.2 -0.466 49.8-102.9 -62.1 149.5 -24.7 2.2 28.1 44 47 A L E -D 78 0B 12 141,-0.3 2,-0.6 34,-0.3 34,-0.2 -0.523 29.0-146.3 -64.7 140.2 -22.6 2.9 25.0 45 48 A S E -D 77 0B 45 32,-3.1 32,-2.4 -2,-0.2 2,-0.6 -0.952 16.8-176.0-111.0 109.6 -24.2 5.3 22.6 46 49 A V E -D 76 0B 32 -2,-0.6 2,-0.7 30,-0.2 30,-0.2 -0.931 0.1-176.2-104.3 111.0 -23.2 4.4 19.0 47 50 A S E +D 75 0B 43 28,-3.5 28,-2.5 -2,-0.6 3,-0.2 -0.803 25.2 142.7-114.8 90.6 -24.7 6.9 16.7 48 51 A Y > + 0 0 3 -2,-0.7 3,-2.0 26,-0.3 130,-0.2 0.302 32.1 109.5-115.7 2.2 -23.9 5.8 13.2 49 52 A D T 3 S+ 0 0 93 1,-0.3 -1,-0.1 127,-0.1 25,-0.1 0.842 87.3 40.3 -47.1 -38.0 -27.2 6.8 11.3 50 53 A Q T 3 S+ 0 0 128 23,-1.0 -1,-0.3 -3,-0.2 24,-0.2 0.210 82.6 149.2-106.6 23.3 -25.4 9.6 9.4 51 54 A A < - 0 0 21 -3,-2.0 2,-0.5 22,-0.2 123,-0.1 -0.256 30.0-160.1 -59.5 133.9 -22.1 7.9 8.7 52 55 A T - 0 0 46 16,-0.3 16,-2.6 122,-0.1 2,-0.1 -0.823 3.8-166.0-114.4 95.8 -20.3 8.9 5.5 53 56 A S E +E 67 0B 1 -2,-0.5 121,-0.6 122,-0.4 14,-0.3 -0.440 10.6 174.4 -71.9 148.3 -17.7 6.4 4.3 54 57 A L E - 0 0 76 12,-3.5 118,-2.3 1,-0.4 2,-0.3 0.753 50.6 -8.0-118.4 -47.7 -15.4 7.9 1.6 55 58 A R E -EF 66 171B 83 11,-1.2 11,-2.7 116,-0.3 2,-0.4 -0.979 47.2-133.2-155.8 160.8 -12.6 5.5 0.7 56 59 A I E -EF 65 170B 0 114,-2.6 114,-2.4 -2,-0.3 2,-0.4 -0.987 28.0-172.2-127.5 133.6 -10.9 2.2 1.4 57 60 A L E -EF 64 169B 32 7,-2.8 7,-2.6 -2,-0.4 2,-0.7 -0.967 26.8-146.3-131.9 137.5 -7.2 2.0 1.5 58 61 A N E +E 63 0B 0 110,-3.1 109,-3.6 -2,-0.4 5,-0.2 -0.924 21.2 179.3 -97.1 113.3 -4.5 -0.6 1.8 59 62 A N - 0 0 48 3,-1.8 4,-0.1 -2,-0.7 -1,-0.1 0.216 54.2-100.1-102.9 14.8 -1.8 1.2 3.8 60 63 A G S S+ 0 0 6 2,-0.5 106,-0.1 166,-0.2 3,-0.1 0.363 117.5 55.8 82.8 -6.2 0.5 -1.8 3.9 61 64 A H S S- 0 0 41 1,-0.6 2,-0.2 -58,-0.1 -1,-0.1 0.654 123.1 -27.8-122.6 -37.4 -0.5 -2.8 7.4 62 65 A A S S- 0 0 5 -5,-0.1 -3,-1.8 165,-0.1 -1,-0.6 -0.813 71.3 -91.5-153.8-172.1 -4.2 -3.3 7.1 63 66 A F E -E 58 0B 0 29,-0.3 29,-0.6 -2,-0.2 2,-0.5 -0.971 38.3-156.3-111.8 138.7 -7.0 -1.9 5.0 64 67 A N E -EG 57 91B 18 -7,-2.6 -7,-2.8 -2,-0.4 2,-0.6 -0.953 12.1-152.9-111.2 138.2 -8.8 1.2 6.4 65 68 A V E -EG 56 90B 0 25,-2.6 25,-1.8 -2,-0.5 2,-0.3 -0.957 24.8-154.7-100.3 123.0 -12.3 2.4 5.6 66 69 A E E -EG 55 89B 53 -11,-2.7 -12,-3.5 -2,-0.6 -11,-1.2 -0.750 7.6-161.9-104.0 140.7 -12.2 6.2 6.1 67 70 A F E -E 53 0B 7 21,-2.5 2,-0.8 -2,-0.3 -14,-0.2 -0.802 33.2 -98.1-116.4 158.2 -15.3 8.3 6.9 68 71 A D + 0 0 36 -16,-2.6 -16,-0.3 -2,-0.3 3,-0.3 -0.695 41.1 175.2 -79.2 110.3 -15.9 12.1 6.7 69 72 A D + 0 0 42 -2,-0.8 -1,-0.1 1,-0.2 17,-0.1 0.028 46.7 107.0-107.7 28.4 -15.3 13.2 10.2 70 73 A S S S+ 0 0 83 56,-0.0 2,-0.3 2,-0.0 -1,-0.2 0.506 86.2 27.6 -86.9 -4.3 -15.8 17.0 9.5 71 74 A Q S S- 0 0 116 -3,-0.3 2,-2.1 3,-0.0 3,-0.4 -0.939 101.4 -87.3-141.0 173.7 -19.2 17.1 11.2 72 75 A D S S+ 0 0 88 -2,-0.3 3,-0.2 1,-0.2 -3,-0.1 -0.469 78.2 128.3 -80.3 72.4 -20.8 15.1 14.1 73 76 A K S S+ 0 0 50 -2,-2.1 -23,-1.0 1,-0.3 2,-0.5 0.845 71.2 23.3 -97.3 -49.4 -22.2 12.4 11.7 74 77 A A S S+ 0 0 5 -3,-0.4 13,-3.3 -24,-0.2 2,-0.4 -0.930 85.1 172.1-123.6 101.4 -21.1 9.0 13.2 75 78 A V E -DH 47 86B 8 -28,-2.5 -28,-3.5 -2,-0.5 2,-0.4 -0.898 29.6-153.9-122.6 150.3 -20.4 9.4 16.9 76 79 A L E +DH 46 85B 0 9,-2.9 9,-2.7 -2,-0.4 2,-0.3 -0.935 32.9 144.7-107.2 132.4 -19.6 7.4 19.9 77 80 A K E +D 45 0B 74 -32,-2.4 -32,-3.1 -2,-0.4 7,-0.1 -0.917 37.6 35.3-150.2-177.7 -20.5 8.7 23.4 78 81 A G E > S+D 44 0B 15 5,-0.4 3,-3.7 3,-0.3 -34,-0.3 -0.376 74.3 91.9 70.7-138.8 -21.7 7.6 26.8 79 82 A G T 3 S- 0 0 2 -36,-2.8 -37,-1.2 1,-0.3 -1,-0.1 -0.314 120.8 -26.6 44.3-130.5 -20.3 4.2 28.0 80 83 A P T 3 S+ 0 0 40 0, 0.0 -1,-0.3 0, 0.0 2,-0.2 0.415 116.9 110.5 -86.2 8.4 -17.2 5.2 29.9 81 84 A L < - 0 0 7 -3,-3.7 2,-0.4 -39,-0.1 -3,-0.3 -0.554 55.5-152.2 -98.0 146.6 -16.7 8.4 27.9 82 85 A D S S- 0 0 134 -2,-0.2 -1,-0.0 -5,-0.1 0, 0.0 -0.896 73.8 -4.5 -98.4 135.8 -17.0 12.0 28.8 83 86 A G S S- 0 0 47 -2,-0.4 -5,-0.4 38,-0.1 2,-0.4 -0.128 97.4 -50.5 66.9-171.9 -17.8 14.0 25.7 84 87 A T - 0 0 28 -7,-0.1 38,-3.4 -9,-0.0 2,-0.4 -0.789 35.4-160.7-126.0 134.2 -18.2 12.9 22.1 85 88 A Y E -HI 76 121B 7 -9,-2.7 -9,-2.9 -2,-0.4 2,-0.4 -0.962 12.9-143.9-123.1 129.1 -16.0 11.0 19.7 86 89 A R E -HI 75 120B 45 34,-2.6 34,-2.2 -2,-0.4 2,-0.3 -0.807 21.6-117.1 -95.1 137.5 -16.3 11.1 16.0 87 90 A L E + I 0 119B 2 -13,-3.3 32,-0.3 -2,-0.4 -13,-0.2 -0.452 37.9 165.7 -70.1 123.1 -15.7 8.0 13.8 88 91 A I E - 0 0 34 30,-2.8 -21,-2.5 1,-0.4 2,-0.3 0.749 59.0 -22.7-104.0 -35.9 -12.8 8.5 11.5 89 92 A Q E -GI 66 118B 34 29,-1.3 29,-2.7 -23,-0.2 -1,-0.4 -0.985 46.7-143.6-164.2 157.6 -12.0 5.0 10.2 90 93 A F E +GI 65 117B 0 -25,-1.8 -25,-2.6 -2,-0.3 2,-0.3 -0.973 23.1 163.0-127.3 154.7 -12.3 1.3 10.8 91 94 A H E -GI 64 116B 24 25,-1.7 25,-3.1 -2,-0.3 2,-0.3 -0.921 22.3-132.9-151.3 175.9 -9.8 -1.4 10.1 92 95 A F E - 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