==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 09-SEP-08 3EFI . COMPND 2 MOLECULE: CARBONIC ANHYDRASE 2; . SOURCE 2 SYNTHETIC: YES; . AUTHOR C.TEMPERINI,A.INNOCENTI,A.SCOZZAFAVA,C.T.SUPURAN . 257 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11861.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 162 63.0 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 . 58 22.6 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 8.9 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 . 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 0 2 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 0 182 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-161.9 9.7 0.3 8.4 2 5 A W + 0 0 55 1,-0.1 2,-0.2 2,-0.1 7,-0.2 -0.237 360.0 137.5 -66.0 152.8 7.6 -1.3 11.1 3 6 A G - 0 0 11 5,-2.5 10,-0.1 2,-0.2 -1,-0.1 -0.783 61.0 -83.4-162.6-150.4 5.5 -4.3 10.3 4 7 A Y S S+ 0 0 33 -2,-0.2 5,-0.2 5,-0.2 237,-0.1 0.359 82.7 103.8-117.5 3.7 4.4 -7.7 11.6 5 8 A G S > S- 0 0 41 4,-0.1 4,-1.9 1,-0.1 3,-0.3 -0.109 86.5 -89.0 -82.4-178.9 7.3 -10.0 10.5 6 9 A K T 4 S+ 0 0 185 1,-0.2 -1,-0.1 2,-0.2 5,-0.0 0.850 125.1 35.2 -50.6 -40.2 10.3 -11.6 12.2 7 10 A H T 4 S+ 0 0 160 1,-0.1 -1,-0.2 4,-0.0 -5,-0.0 0.641 132.7 22.2-101.0 -12.4 12.5 -8.6 11.7 8 11 A N T 4 S+ 0 0 57 -3,-0.3 -5,-2.5 -6,-0.1 -2,-0.2 0.248 94.4 116.6-135.4 11.1 10.1 -5.7 12.0 9 12 A G S >X S- 0 0 2 -4,-1.9 3,-2.9 -5,-0.2 4,-0.7 0.060 85.0 -65.7 -82.0-173.4 7.2 -7.0 14.1 10 13 A P T 34 S+ 0 0 30 0, 0.0 3,-0.5 0, 0.0 4,-0.4 0.713 127.6 61.9 -45.8 -34.2 5.8 -6.1 17.5 11 14 A E T 34 S+ 0 0 147 1,-0.2 3,-0.1 2,-0.1 -5,-0.1 0.628 109.4 43.2 -68.2 -15.3 9.0 -7.3 19.4 12 15 A H T X> S+ 0 0 56 -3,-2.9 3,-1.7 1,-0.1 4,-0.5 0.585 87.0 89.6-101.3 -19.1 11.0 -4.7 17.5 13 16 A W H 3X S+ 0 0 6 -4,-0.7 4,-2.9 -3,-0.5 3,-0.3 0.777 73.2 71.1 -57.1 -32.3 8.7 -1.7 17.7 14 17 A H H 34 S+ 0 0 67 -4,-0.4 -1,-0.3 1,-0.2 7,-0.1 0.747 87.9 65.7 -57.6 -25.3 10.1 -0.4 21.0 15 18 A K H <4 S+ 0 0 132 -3,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.970 117.9 22.6 -66.2 -53.1 13.3 0.7 19.2 16 19 A D H < S+ 0 0 114 -4,-0.5 -2,-0.2 -3,-0.3 -1,-0.2 0.790 137.5 37.7 -78.3 -27.0 11.6 3.4 17.1 17 20 A F >< + 0 0 43 -4,-2.9 3,-2.8 -5,-0.2 -1,-0.2 -0.719 65.4 179.7-127.0 77.6 8.7 3.8 19.5 18 21 A P G > S+ 0 0 97 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.752 76.6 75.9 -55.2 -24.9 9.9 3.5 23.1 19 22 A I G > S+ 0 0 57 1,-0.3 3,-2.5 2,-0.2 -5,-0.1 0.618 70.5 87.7 -59.3 -13.9 6.4 4.0 24.4 20 23 A A G < S+ 0 0 7 -3,-2.8 -1,-0.3 1,-0.3 -6,-0.1 0.736 92.2 45.2 -56.1 -25.7 5.8 0.3 23.2 21 24 A K G < S+ 0 0 135 -3,-2.0 -1,-0.3 -4,-0.2 -2,-0.2 0.064 97.2 129.8-103.9 23.5 7.0 -0.6 26.8 22 25 A G S < S- 0 0 17 -3,-2.5 3,-0.5 1,-0.1 -3,-0.1 0.166 72.2 -99.8 -74.9-173.3 4.8 2.1 28.4 23 26 A E S S+ 0 0 121 1,-0.2 227,-0.2 169,-0.0 -1,-0.1 0.567 113.1 34.0 -86.9 -13.6 2.4 2.1 31.2 24 27 A R S S+ 0 0 43 2,-0.0 -1,-0.2 168,-0.0 2,-0.2 -0.277 79.6 156.3-140.1 50.0 -0.9 1.9 29.3 25 28 A Q - 0 0 2 -3,-0.5 220,-0.2 221,-0.3 170,-0.1 -0.494 31.9-100.8 -80.9 154.4 -0.2 -0.2 26.2 26 29 A S S S+ 0 0 0 168,-0.4 2,-0.2 -2,-0.2 -2,-0.0 -0.903 78.0 38.6-128.3 156.0 -2.8 -2.1 24.2 27 30 A P + 0 0 0 0, 0.0 218,-2.8 0, 0.0 2,-0.3 0.558 66.5 179.2 -78.3-180.0 -4.1 -4.7 23.5 28 31 A V - 0 0 1 216,-0.3 77,-1.3 -2,-0.2 2,-0.4 -0.927 35.6-100.2-135.2 161.8 -4.5 -6.6 26.8 29 32 A D E -a 105 0A 29 216,-0.4 2,-0.8 -2,-0.3 77,-0.2 -0.723 34.8-138.0 -76.4 133.0 -5.9 -9.9 28.0 30 33 A I E -a 106 0A 0 75,-3.0 77,-2.6 -2,-0.4 2,-1.0 -0.869 12.2-160.1 -94.7 105.0 -9.3 -9.3 29.5 31 34 A D >> - 0 0 67 -2,-0.8 3,-2.0 75,-0.2 4,-1.6 -0.793 2.5-161.4 -87.3 100.5 -9.5 -11.5 32.6 32 35 A T T 34 S+ 0 0 42 -2,-1.0 -1,-0.2 1,-0.3 222,-0.0 0.791 87.4 55.1 -59.2 -29.8 -13.3 -11.7 33.0 33 36 A H T 34 S+ 0 0 165 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.483 111.1 44.1 -82.3 -3.6 -12.9 -12.8 36.7 34 37 A T T <4 S+ 0 0 106 -3,-2.0 -2,-0.2 2,-0.0 -1,-0.2 0.602 92.7 94.6-106.3 -22.0 -10.8 -9.7 37.6 35 38 A A < - 0 0 19 -4,-1.6 2,-0.5 218,-0.1 218,-0.2 -0.428 69.0-142.8 -74.7 142.8 -12.9 -7.1 35.7 36 39 A K E -c 253 0B 139 216,-1.7 218,-2.9 -2,-0.1 2,-0.1 -0.913 13.8-114.2-114.8 137.0 -15.4 -5.5 37.9 37 40 A Y E -c 254 0B 126 -2,-0.5 218,-0.2 216,-0.2 151,-0.0 -0.424 30.3-152.0 -60.0 134.4 -19.0 -4.4 37.2 38 41 A D > - 0 0 32 216,-2.7 3,-1.8 1,-0.1 -1,-0.1 -0.877 16.0-173.0-119.4 99.7 -19.2 -0.6 37.3 39 42 A P T 3 S+ 0 0 99 0, 0.0 -1,-0.1 0, 0.0 216,-0.0 0.684 82.9 68.2 -64.7 -16.4 -22.6 0.8 38.3 40 43 A S T 3 S+ 0 0 66 2,-0.1 2,-0.4 40,-0.0 215,-0.1 0.564 73.0 107.7 -80.9 -10.6 -21.3 4.3 37.6 41 44 A L < - 0 0 34 -3,-1.8 3,-0.1 213,-0.2 -3,-0.0 -0.576 66.3-140.2 -69.0 126.1 -21.1 3.7 33.8 42 45 A K E -D 79 0B 136 37,-1.1 37,-0.7 -2,-0.4 39,-0.1 -0.458 40.7 -80.3 -73.0 156.6 -23.8 5.5 31.8 43 46 A P E - 0 0 121 0, 0.0 36,-1.0 0, 0.0 2,-0.3 -0.302 51.2-110.0 -62.7 152.7 -25.4 3.5 28.9 44 47 A L E -D 78 0B 18 34,-0.3 2,-0.5 141,-0.1 34,-0.2 -0.661 26.8-154.9 -81.1 139.7 -23.2 3.5 25.7 45 48 A S E -D 77 0B 33 32,-2.9 32,-2.1 -2,-0.3 2,-0.6 -0.953 11.6-176.8-121.3 110.0 -24.6 5.4 22.8 46 49 A V E -D 76 0B 34 -2,-0.5 2,-0.7 30,-0.2 30,-0.2 -0.932 7.1-178.0-104.2 108.7 -23.5 4.4 19.3 47 50 A S E +D 75 0B 36 28,-3.0 28,-2.2 -2,-0.6 3,-0.2 -0.788 23.7 143.1-116.3 87.2 -25.1 6.9 16.9 48 51 A Y > + 0 0 3 -2,-0.7 3,-1.8 26,-0.2 130,-0.2 0.311 32.8 109.2-109.3 5.7 -24.1 5.8 13.3 49 52 A D T 3 S+ 0 0 90 1,-0.3 -1,-0.1 128,-0.1 25,-0.1 0.854 88.0 38.6 -49.4 -41.1 -27.4 6.6 11.3 50 53 A Q T 3 S+ 0 0 129 23,-1.1 -1,-0.3 -3,-0.2 24,-0.2 0.190 84.1 146.8 -98.4 16.4 -25.8 9.6 9.5 51 54 A A < - 0 0 21 -3,-1.8 2,-0.5 22,-0.2 123,-0.1 -0.193 33.6-156.9 -57.2 138.8 -22.4 8.1 9.0 52 55 A T - 0 0 42 16,-0.4 16,-2.8 122,-0.1 2,-0.1 -0.838 5.6-165.3-123.6 96.6 -20.7 9.1 5.8 53 56 A S E +E 67 0B 0 -2,-0.5 121,-0.6 122,-0.3 14,-0.3 -0.431 11.1 174.1 -73.4 152.3 -18.1 6.8 4.4 54 57 A L E - 0 0 73 12,-2.8 118,-2.5 1,-0.4 2,-0.3 0.672 51.8 -6.6-122.2 -42.6 -15.7 8.1 1.7 55 58 A R E -EF 66 171B 92 11,-0.9 11,-3.0 116,-0.3 2,-0.4 -0.997 45.9-133.7-163.0 151.0 -12.9 5.6 0.8 56 59 A I E -EF 65 170B 0 114,-2.7 114,-2.3 -2,-0.3 2,-0.4 -0.975 27.6-168.8-120.9 134.3 -11.2 2.4 1.6 57 60 A L E -EF 64 169B 35 7,-2.3 7,-2.7 -2,-0.4 2,-0.8 -0.981 23.2-147.5-129.5 129.7 -7.5 2.3 1.7 58 61 A N E -E 63 0B 0 110,-3.1 109,-2.9 -2,-0.4 5,-0.2 -0.873 21.2-178.3 -90.1 111.8 -4.8 -0.5 1.9 59 62 A N - 0 0 41 3,-2.0 4,-0.1 -2,-0.8 -1,-0.1 0.264 52.1 -98.6-100.0 10.8 -2.1 1.1 3.9 60 63 A G S S+ 0 0 18 2,-0.4 106,-0.1 166,-0.2 3,-0.1 0.353 118.6 49.5 88.5 -5.2 0.4 -1.8 3.8 61 64 A H S S- 0 0 47 1,-0.6 2,-0.3 -58,-0.1 -1,-0.1 0.573 124.8 -25.8-130.2 -30.1 -0.7 -3.0 7.3 62 65 A A S S- 0 0 2 -5,-0.1 -3,-2.0 165,-0.1 -1,-0.6 -0.835 71.9 -89.3-155.9-165.0 -4.4 -3.2 7.2 63 66 A F E -E 58 0B 0 29,-0.3 2,-0.5 -2,-0.3 29,-0.4 -0.986 32.0-150.9-121.9 137.9 -7.3 -1.6 5.3 64 67 A N E -E 57 0B 24 -7,-2.7 -7,-2.3 -2,-0.4 2,-0.7 -0.891 6.6-156.2-104.8 126.1 -9.0 1.6 6.5 65 68 A V E -EG 56 90B 0 25,-2.8 25,-2.0 -2,-0.5 2,-0.3 -0.927 28.6-152.7 -94.3 117.5 -12.6 2.5 5.8 66 69 A E E -EG 55 89B 37 -11,-3.0 -12,-2.8 -2,-0.7 -11,-0.9 -0.649 10.2-159.5 -99.9 148.5 -12.6 6.3 6.2 67 70 A F E -E 53 0B 8 21,-2.5 2,-0.7 -2,-0.3 -14,-0.2 -0.856 29.0-106.8-123.1 155.7 -15.4 8.6 7.2 68 71 A D + 0 0 42 -16,-2.8 -16,-0.4 -2,-0.3 3,-0.2 -0.763 38.8 173.6 -80.5 113.8 -16.2 12.3 6.8 69 72 A D + 0 0 41 -2,-0.7 -1,-0.1 1,-0.1 17,-0.1 -0.003 44.8 108.7-114.2 23.1 -15.7 13.5 10.4 70 73 A S S S+ 0 0 82 2,-0.0 2,-0.3 56,-0.0 -1,-0.1 0.411 87.8 22.5 -82.7 0.8 -16.1 17.3 9.6 71 74 A Q S S- 0 0 117 -3,-0.2 2,-0.8 3,-0.0 3,-0.3 -0.924 101.2 -82.8-152.7 166.6 -19.5 17.3 11.4 72 75 A D S S+ 0 0 88 -2,-0.3 3,-0.1 1,-0.2 -3,-0.1 -0.676 76.8 124.8 -77.3 107.6 -21.2 15.2 14.1 73 76 A K S S+ 0 0 46 -2,-0.8 -23,-1.1 1,-0.2 2,-0.4 0.581 72.4 27.1-132.1 -44.1 -22.6 12.3 12.0 74 77 A A S S+ 0 0 6 -3,-0.3 13,-3.0 -24,-0.2 2,-0.3 -0.919 83.5 167.2-129.5 99.9 -21.3 9.1 13.4 75 78 A V E -DH 47 86B 15 -28,-2.2 -28,-3.0 -2,-0.4 2,-0.4 -0.918 30.6-153.0-127.8 150.0 -20.6 9.5 17.1 76 79 A L E +DH 46 85B 0 9,-2.6 9,-2.2 -2,-0.3 2,-0.3 -0.933 31.3 149.1-113.2 133.4 -19.9 7.5 20.3 77 80 A K E +D 45 0B 88 -32,-2.1 -32,-2.9 -2,-0.4 7,-0.1 -0.908 34.3 41.5-151.1 175.5 -20.9 8.8 23.7 78 81 A G E > S+D 44 0B 19 3,-0.4 3,-2.3 5,-0.4 -34,-0.3 -0.255 75.2 76.4 75.8-163.9 -21.9 7.6 27.1 79 82 A G E 3 S-D 42 0B 4 -36,-1.0 -37,-1.1 -37,-0.7 -1,-0.2 -0.372 124.1 -18.9 54.4-128.7 -20.4 4.6 28.9 80 83 A P T 3 S+ 0 0 39 0, 0.0 -1,-0.3 0, 0.0 2,-0.3 0.510 117.4 105.8 -84.5 -1.1 -17.1 5.6 30.3 81 84 A L < - 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