==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JUN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE/LYASE INHIBITOR 15-JUN-10 3NI5 . COMPND 2 MOLECULE: CARBONIC ANHYDRASE 2; . SOURCE 2 SYNTHETIC: YES; . AUTHOR C.TEMPERINI,A.CECCHI,A.SCOZZAFAVA,C.T.SUPURAN . 256 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11828.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 164 64.1 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 . 56 21.9 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 . 25 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 13.3 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 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 0 174 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-176.5 9.7 0.3 8.6 2 5 A W + 0 0 45 1,-0.1 2,-0.2 11,-0.1 7,-0.2 -0.235 360.0 137.0 -67.2 144.9 7.3 -1.5 11.1 3 6 A G - 0 0 9 5,-2.8 10,-0.1 2,-0.1 -1,-0.1 -0.706 60.0 -88.2-154.0-148.8 5.4 -4.6 10.2 4 7 A Y S S+ 0 0 37 -2,-0.2 5,-0.2 5,-0.2 237,-0.1 0.280 82.0 101.1-123.9 9.3 4.3 -8.0 11.6 5 8 A G S > S- 0 0 37 4,-0.1 4,-1.3 1,-0.0 -2,-0.1 -0.109 88.4 -84.5 -87.4-176.3 7.2 -10.3 10.6 6 9 A K T 4 S+ 0 0 181 1,-0.2 5,-0.1 2,-0.2 -1,-0.0 0.830 125.7 34.7 -50.8 -39.9 10.3 -11.8 12.3 7 10 A H T 4 S+ 0 0 162 1,-0.1 -1,-0.2 4,-0.0 -5,-0.0 0.619 131.2 25.2-103.4 -14.5 12.4 -8.6 11.6 8 11 A N T 4 S+ 0 0 60 -3,-0.1 -5,-2.8 -6,-0.1 -2,-0.2 0.125 93.4 124.0-133.2 17.3 10.0 -5.7 12.0 9 12 A G S >X S- 0 0 0 -4,-1.3 3,-2.9 -5,-0.2 4,-0.6 0.002 81.1 -74.8 -77.5-179.1 7.3 -7.2 14.3 10 13 A P T 34 S+ 0 0 27 0, 0.0 4,-0.3 0, 0.0 3,-0.2 0.643 128.1 62.0 -48.3 -23.0 5.8 -6.1 17.7 11 14 A E T 34 S+ 0 0 109 1,-0.2 3,-0.1 2,-0.1 -5,-0.1 0.631 107.5 44.1 -82.4 -14.3 9.0 -7.2 19.4 12 15 A H T X> S+ 0 0 55 -3,-2.9 3,-1.2 1,-0.1 4,-0.5 0.482 89.1 88.4 -99.7 -10.3 11.0 -4.6 17.4 13 16 A W H 3X S+ 0 0 5 -4,-0.6 4,-2.2 1,-0.3 3,-0.5 0.811 72.2 70.9 -65.2 -30.5 8.6 -1.7 17.7 14 17 A H H 34 S+ 0 0 68 -4,-0.3 -1,-0.3 1,-0.2 6,-0.1 0.749 87.0 68.1 -61.8 -24.6 10.1 -0.4 21.0 15 18 A K H <4 S+ 0 0 129 -3,-1.2 -1,-0.2 1,-0.2 -2,-0.2 0.954 115.2 22.4 -63.1 -51.2 13.2 0.8 19.2 16 19 A D H < S+ 0 0 113 -4,-0.5 -2,-0.2 -3,-0.5 -1,-0.2 0.750 134.3 41.5 -82.8 -26.1 11.5 3.5 17.1 17 20 A F >< - 0 0 40 -4,-2.2 3,-2.3 1,-0.1 -1,-0.2 -0.819 64.7-178.4-128.8 82.9 8.6 3.9 19.5 18 21 A P G > S+ 0 0 99 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 0.822 78.7 73.4 -49.1 -40.6 9.9 3.7 23.2 19 22 A I G > + 0 0 65 1,-0.3 3,-2.7 2,-0.1 -5,-0.1 0.620 69.8 92.8 -51.1 -14.2 6.3 4.1 24.4 20 23 A A G < S+ 0 0 7 -3,-2.3 -1,-0.3 1,-0.3 -6,-0.1 0.644 93.1 39.7 -56.6 -17.6 5.8 0.4 23.2 21 24 A K G < S+ 0 0 145 -3,-1.8 -1,-0.3 -7,-0.1 -2,-0.1 -0.113 97.2 129.4-118.3 29.5 6.8 -0.6 26.8 22 25 A G S < S- 0 0 20 -3,-2.7 3,-0.3 1,-0.1 -3,-0.0 0.167 72.3 -96.4 -72.3-167.0 4.8 2.3 28.4 23 26 A E S S+ 0 0 123 1,-0.2 227,-0.1 169,-0.0 2,-0.1 0.741 113.4 36.6 -89.8 -25.1 2.2 2.2 31.2 24 27 A R S S+ 0 0 49 168,-0.1 179,-0.2 2,-0.0 -1,-0.2 -0.384 80.7 153.2-127.3 60.5 -1.1 2.1 29.2 25 28 A Q - 0 0 5 221,-0.3 220,-0.2 -3,-0.3 170,-0.1 -0.489 32.8 -92.7 -90.7 157.2 -0.4 -0.1 26.2 26 29 A S S S+ 0 0 0 168,-0.5 2,-0.2 -2,-0.2 78,-0.1 -0.924 79.3 32.2-134.9 154.0 -2.8 -2.2 24.1 27 30 A P + 0 0 0 0, 0.0 218,-3.3 0, 0.0 2,-0.3 0.593 65.0 179.0 -82.1 177.8 -4.1 -4.7 23.6 28 31 A V - 0 0 2 216,-0.3 77,-1.0 -2,-0.2 2,-0.4 -0.867 33.7-103.8-127.1 164.1 -4.5 -6.6 26.9 29 32 A D E -a 105 0A 27 216,-0.3 2,-0.9 -2,-0.3 77,-0.2 -0.718 31.5-137.2 -80.0 139.1 -6.0 -9.8 28.0 30 33 A I E -a 106 0A 0 75,-3.1 77,-2.7 -2,-0.4 2,-1.0 -0.854 11.2-159.8-100.9 104.0 -9.4 -9.5 29.6 31 34 A D >> - 0 0 65 -2,-0.9 4,-1.7 75,-0.2 3,-1.5 -0.746 4.4-158.3 -78.6 105.1 -9.6 -11.7 32.7 32 35 A T T 34 S+ 0 0 47 -2,-1.0 -1,-0.2 1,-0.3 222,-0.0 0.703 89.4 55.0 -57.1 -22.8 -13.4 -12.0 33.1 33 36 A H T 34 S+ 0 0 172 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.567 111.1 42.3 -94.7 -8.0 -12.9 -12.9 36.8 34 37 A T T <4 S+ 0 0 113 -3,-1.5 -2,-0.2 2,-0.0 -1,-0.2 0.626 92.8 96.9-102.9 -22.3 -10.8 -9.9 37.7 35 38 A A < - 0 0 21 -4,-1.7 2,-0.4 218,-0.1 218,-0.2 -0.325 65.7-144.5 -66.2 150.9 -12.9 -7.3 35.7 36 39 A K E -c 253 0B 163 216,-1.5 218,-3.4 2,-0.0 2,-0.1 -0.964 14.8-111.9-127.3 140.3 -15.5 -5.4 37.9 37 40 A Y E -c 254 0B 127 -2,-0.4 218,-0.2 216,-0.2 151,-0.0 -0.445 31.9-146.6 -64.4 133.7 -19.0 -4.2 37.1 38 41 A D > - 0 0 26 216,-3.0 3,-1.0 -2,-0.1 -1,-0.1 -0.903 19.1-176.5-114.4 107.6 -19.0 -0.4 37.1 39 42 A P T 3 S+ 0 0 91 0, 0.0 -1,-0.1 0, 0.0 216,-0.0 0.774 83.9 63.5 -68.6 -31.0 -22.1 1.4 38.3 40 43 A S T 3 S+ 0 0 78 2,-0.0 2,-0.4 40,-0.0 -2,-0.0 0.528 79.5 112.1 -70.4 -7.1 -20.8 4.9 37.5 41 44 A L < - 0 0 29 -3,-1.0 3,-0.1 213,-0.2 213,-0.0 -0.572 63.7-140.8 -71.3 123.1 -20.8 3.8 33.8 42 45 A K - 0 0 121 37,-1.3 37,-0.1 -2,-0.4 2,-0.1 -0.337 37.7 -81.8 -68.0 157.5 -23.3 5.7 31.7 43 46 A P - 0 0 117 0, 0.0 36,-0.6 0, 0.0 2,-0.2 -0.484 52.4-111.1 -57.8 139.8 -25.2 3.8 29.0 44 47 A L E -D 78 0B 26 34,-0.3 2,-0.5 141,-0.1 34,-0.2 -0.572 29.5-159.1 -75.3 138.9 -23.1 3.5 25.8 45 48 A S E +D 77 0B 38 32,-3.0 32,-2.6 -2,-0.2 2,-0.6 -0.940 14.1 176.6-127.5 105.7 -24.3 5.5 22.8 46 49 A V E -D 76 0B 29 -2,-0.5 2,-0.7 30,-0.2 30,-0.2 -0.938 5.7-177.9-109.6 107.4 -23.2 4.5 19.3 47 50 A S E +D 75 0B 36 28,-2.8 28,-2.2 -2,-0.6 3,-0.2 -0.855 19.8 151.0-110.0 95.4 -25.0 6.8 16.7 48 51 A Y > + 0 0 3 -2,-0.7 3,-1.2 26,-0.2 130,-0.3 0.229 37.9 106.3-110.0 11.1 -23.9 5.7 13.3 49 52 A D T 3 S+ 0 0 82 1,-0.2 -1,-0.1 24,-0.2 25,-0.1 0.828 86.2 39.4 -56.8 -41.0 -27.1 6.7 11.3 50 53 A Q T 3 S+ 0 0 122 23,-0.4 24,-0.3 -3,-0.2 -1,-0.2 0.204 84.9 143.8 -96.4 14.7 -25.5 9.7 9.6 51 54 A A < - 0 0 21 -3,-1.2 2,-0.5 22,-0.2 18,-0.1 -0.242 33.2-160.6 -62.5 137.7 -22.1 8.1 8.9 52 55 A T - 0 0 40 16,-0.3 16,-2.6 122,-0.1 2,-0.2 -0.822 1.1-162.3-126.8 94.6 -20.4 9.0 5.6 53 56 A S E -E 67 0B 0 -2,-0.5 121,-0.6 122,-0.4 14,-0.3 -0.460 8.8-179.4 -70.9 141.2 -17.7 6.7 4.3 54 57 A L E - 0 0 70 12,-3.8 118,-2.4 1,-0.4 119,-0.3 0.811 53.9 -19.0-106.0 -53.5 -15.4 8.2 1.7 55 58 A R E -EF 66 171B 84 11,-0.6 11,-2.8 116,-0.3 2,-0.4 -0.989 47.8-122.7-158.6 161.1 -12.9 5.6 0.7 56 59 A I E -EF 65 170B 0 114,-2.8 114,-2.9 -2,-0.3 2,-0.4 -0.928 29.4-170.5-112.7 134.4 -11.1 2.3 1.4 57 60 A L E -EF 64 169B 35 7,-2.1 7,-1.9 -2,-0.4 2,-0.7 -0.987 24.9-145.9-131.8 127.7 -7.3 2.1 1.6 58 61 A N E -E 63 0B 0 110,-2.4 109,-2.3 -2,-0.4 5,-0.2 -0.838 22.5-177.1 -81.7 112.3 -4.7 -0.7 1.8 59 62 A N - 0 0 49 3,-2.1 4,-0.1 -2,-0.7 107,-0.1 0.203 52.3 -99.0-101.1 14.3 -2.1 1.0 4.0 60 63 A G S S+ 0 0 9 2,-0.4 106,-0.1 166,-0.3 3,-0.1 0.355 120.5 48.6 82.3 -3.2 0.5 -1.9 4.0 61 64 A H S S- 0 0 35 1,-0.5 2,-0.2 -58,-0.1 -1,-0.1 0.578 123.8 -26.6-128.2 -54.2 -0.8 -3.0 7.4 62 65 A A - 0 0 8 -5,-0.1 -3,-2.1 31,-0.1 -1,-0.5 -0.666 69.6 -90.5-136.8-164.7 -4.6 -3.2 7.3 63 66 A F E -E 58 0B 1 -5,-0.2 2,-0.5 29,-0.2 29,-0.4 -0.998 33.5-153.1-113.9 134.6 -7.4 -1.6 5.3 64 67 A N E -E 57 0B 18 -7,-1.9 -7,-2.1 -2,-0.4 2,-0.6 -0.911 6.1-152.8 -99.8 128.3 -9.0 1.6 6.6 65 68 A V E -EG 56 90B 0 25,-2.7 25,-2.1 -2,-0.5 2,-0.3 -0.912 28.9-148.4 -89.7 125.0 -12.5 2.5 5.7 66 69 A E E -EG 55 89B 46 -11,-2.8 -12,-3.8 -2,-0.6 -11,-0.6 -0.777 12.0-158.3-109.7 143.0 -12.4 6.3 6.0 67 70 A F E -E 53 0B 11 21,-2.4 2,-0.8 -2,-0.3 -14,-0.2 -0.901 26.0-115.5-122.0 146.3 -15.2 8.7 7.0 68 71 A D + 0 0 56 -16,-2.6 -16,-0.3 -2,-0.3 3,-0.3 -0.750 36.6 172.3 -74.9 106.6 -15.9 12.4 6.5 69 72 A D + 0 0 35 -2,-0.8 -1,-0.1 1,-0.2 17,-0.1 -0.026 44.0 110.2-111.5 25.5 -15.7 13.7 10.1 70 73 A S S S+ 0 0 82 2,-0.0 2,-0.3 0, 0.0 -1,-0.2 0.549 83.2 45.3 -72.9 -10.7 -15.9 17.5 9.1 71 74 A Q S S- 0 0 116 -3,-0.3 2,-1.0 3,-0.0 3,-0.3 -0.890 96.0-105.7-135.3 167.8 -19.4 17.3 10.7 72 75 A D S S+ 0 0 87 -2,-0.3 -3,-0.1 1,-0.2 3,-0.1 -0.177 77.8 117.0 -94.1 45.6 -20.8 15.8 13.9 73 76 A K + 0 0 57 -2,-1.0 2,-0.5 -5,-0.2 -23,-0.4 0.985 64.1 39.7 -82.6 -71.3 -22.6 12.9 12.3 74 77 A A S S+ 0 0 9 -3,-0.3 13,-2.0 -24,-0.3 2,-0.3 -0.795 81.3 167.1 -84.1 121.9 -21.2 9.4 13.4 75 78 A V E -DH 47 86B 11 -28,-2.2 -28,-2.8 -2,-0.5 2,-0.5 -0.988 37.3-149.5-145.1 147.1 -20.5 9.5 17.1 76 79 A L E +DH 46 85B 0 9,-2.4 9,-1.5 -2,-0.3 2,-0.3 -0.976 32.3 154.2-105.4 122.0 -19.7 7.6 20.3 77 80 A K E +D 45 0B 97 -32,-2.6 -32,-3.0 -2,-0.5 7,-0.1 -0.861 37.3 37.8-131.7 176.9 -20.9 9.0 23.6 78 81 A G E > S+D 44 0B 16 5,-0.3 3,-1.8 3,-0.3 -34,-0.3 -0.251 75.5 74.2 83.0-170.0 -21.8 7.5 27.0 79 82 A G T 3 S- 0 0 4 -36,-0.6 -37,-1.3 1,-0.3 -1,-0.2 -0.427 122.6 -21.5 65.9-135.1 -20.0 4.6 28.8 80 83 A P T 3 S+ 0 0 37 0, 0.0 -1,-0.3 0, 0.0 2,-0.1 0.554 117.1 107.4 -79.0 -7.9 -16.6 5.7 30.2 81 84 A L < - 0 0 9 -3,-1.8 2,-0.5 -39,-0.1 -3,-0.3 -0.372 56.5-154.6 -82.0 143.9 -16.6 8.6 27.8 82 85 A D - 0 0 137 -2,-0.1 2,-0.1 -5,-0.1 -1,-0.0 -0.985 64.0 -17.3-116.3 128.4 -17.1 12.3 28.5 83 86 A G S S- 0 0 51 -2,-0.5 2,-0.4 39,-0.1 -5,-0.3 -0.406 103.4 -25.9 78.7-150.7 -18.4 14.4 25.7 84 87 A T - 0 0 30 -2,-0.1 38,-2.9 -7,-0.1 2,-0.5 -0.857 42.6-169.2-114.8 133.6 -18.4 13.6 22.0 85 88 A Y E -HI 76 121B 5 -9,-1.5 -9,-2.4 -2,-0.4 2,-0.4 -0.990 18.0-144.3-119.6 121.7 -16.1 11.3 20.0 86 89 A R E -HI 75 120B 47 34,-3.5 34,-2.2 -2,-0.5 2,-0.4 -0.733 17.9-117.4 -91.6 130.5 -16.3 11.5 16.1 87 90 A L E + I 0 119B 3 -13,-2.0 32,-0.3 -2,-0.4 -13,-0.2 -0.507 39.6 163.7 -63.4 117.7 -15.9 8.4 13.9 88 91 A I E - 0 0 38 30,-2.8 -21,-2.4 -2,-0.4 2,-0.3 0.789 58.4 -23.9-100.2 -40.9 -12.8 8.9 11.7 89 92 A Q E -GI 66 118B 37 29,-1.4 29,-3.0 -23,-0.2 -1,-0.3 -0.993 46.6-141.0-164.6 160.9 -12.1 5.3 10.4 90 93 A F E +GI 65 117B 0 -25,-2.1 -25,-2.7 -2,-0.3 2,-0.3 -0.968 23.7 154.9-132.8 157.7 -12.4 1.6 10.9 91 94 A H E - I 0 116B 23 25,-1.9 25,-2.7 -2,-0.3 2,-0.3 -0.951 23.7-128.4-165.2 174.5 -10.1 -1.4 10.2 92 95 A F E - I 0 115B 0 -29,-0.4 2,-0.4 -2,-0.3 23,-0.2 -0.849 3.3-149.1-134.1 161.6 -9.4 -5.0 11.3 93 96 A H E + I 0 114B 4 21,-1.9 21,-2.3 -2,-0.3 2,-0.3 -0.988 31.1 166.2-127.9 138.2 -6.7 -7.4 12.5 94 97 A W E - I 0 113B 0 -2,-0.4 146,-0.9 19,-0.2 145,-0.6 -0.877 24.6-113.0-144.3 173.6 -7.0 -11.1 11.6 95 98 A G - 0 0 0 17,-1.5 6,-0.1 5,-0.6 3,-0.1 -0.342 20.2-123.0-101.8-179.1 -5.1 -14.3 11.5 96 99 A S S S+ 0 0 38 142,-0.2 2,-0.3 -2,-0.1 5,-0.1 0.521 106.4 30.8 -89.7 -17.6 -3.7 -16.9 9.1 97 100 A L S > S- 0 0 113 3,-0.2 3,-1.2 15,-0.1 -2,-0.2 -0.898 92.8-110.1-136.1 160.0 -5.8 -19.6 10.9 98 101 A D T 3 S+ 0 0 69 -2,-0.3 48,-0.2 1,-0.2 15,-0.1 0.621 110.5 66.6 -72.2 -14.2 -9.2 -19.2 12.6 99 102 A G T 3 S+ 0 0 58 13,-0.1 2,-0.3 2,-0.1 11,-0.3 0.358 105.0 41.5 -90.7 4.6 -7.7 -19.7 16.1 100 103 A Q < + 0 0 55 -3,-1.2 -5,-0.6 12,-0.1 -3,-0.2 -0.952 66.9 88.4-141.2 164.7 -5.7 -16.5 16.0 101 104 A G + 0 0 0 1,-0.5 13,-0.2 -2,-0.3 11,-0.2 -0.148 54.8 103.5 145.3 -49.4 -6.2 -12.9 14.9 102 105 A S - 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