==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 02-SEP-09 3IW3 . COMPND 2 MOLECULE: NITRILASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS ABYSSI; . AUTHOR J.RACZYNSKA,C.VORGIAS,G.ANTRANIKIAN,W.RYPNIEWSKI . 522 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18799.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 368 70.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 46 8.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 90 17.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 4 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 10 1.9 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 . 0 0.0 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 . 45 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 54 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 107 20.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.3 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 4 0 0 0 2 0 0 2 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 1 6 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 0 PARALLEL BRIDGES PER LADDER . 0 4 6 0 0 4 0 0 2 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 . 4 0 0 0 2 0 2 0 0 0 0 0 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 2 A V 0 0 46 0, 0.0 233,-3.3 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 150.6 0.3 33.5 17.0 2 3 A K E -A 233 0A 60 31,-0.4 33,-3.0 231,-0.3 34,-1.2 -0.897 360.0-169.2-106.4 135.8 1.7 30.4 18.9 3 4 A V E -Ab 232 36A 0 229,-2.5 229,-2.0 -2,-0.4 2,-0.3 -0.793 7.9-168.3-115.5 160.4 4.1 28.0 17.2 4 5 A A E -Ab 231 37A 0 32,-1.7 34,-2.6 -2,-0.3 2,-0.4 -1.000 19.4-143.5-149.3 150.7 5.2 24.6 18.5 5 6 A Y E -Ab 230 38A 1 225,-1.9 225,-1.8 -2,-0.3 2,-0.5 -0.882 12.7-150.3-105.7 150.6 7.6 21.7 18.2 6 7 A V E -A 229 0A 0 32,-2.6 2,-0.7 -2,-0.4 223,-0.2 -0.991 12.0-162.5-112.1 118.2 6.7 18.1 18.7 7 8 A Q E +A 228 0A 0 221,-3.2 221,-2.0 -2,-0.5 2,-0.2 -0.931 26.3 156.0-102.7 113.9 9.7 16.1 20.0 8 9 A M - 0 0 0 -2,-0.7 189,-1.9 187,-0.4 199,-0.1 -0.754 46.0-116.7-133.5 176.4 9.1 12.4 19.5 9 10 A N - 0 0 42 -2,-0.2 189,-0.1 187,-0.2 2,-0.1 -0.801 29.8-151.7-117.8 85.9 10.9 9.1 19.1 10 11 A P - 0 0 1 0, 0.0 2,-0.6 0, 0.0 37,-0.2 -0.396 10.4-136.7 -60.1 136.7 10.1 7.6 15.7 11 12 A Q > - 0 0 77 3,-0.3 3,-1.9 32,-0.2 7,-0.2 -0.833 33.3-109.9 -93.0 118.9 10.2 3.8 15.7 12 13 A I T 3 S- 0 0 30 -2,-0.6 34,-0.3 1,-0.3 33,-0.1 -0.195 93.2 -0.7 -62.8 136.8 12.0 2.8 12.5 13 14 A L T 3 S+ 0 0 57 32,-2.7 -1,-0.3 1,-0.1 32,-0.1 0.622 106.3 103.4 61.1 17.3 9.9 1.1 9.8 14 15 A E <> + 0 0 83 -3,-1.9 4,-1.8 30,-0.2 3,-0.5 -0.569 36.0 161.7-122.9 66.3 6.7 1.3 12.0 15 16 A P H > S+ 0 0 24 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.854 71.6 58.8 -61.1 -33.7 4.8 4.3 10.6 16 17 A D H > S+ 0 0 117 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.901 108.0 46.8 -61.2 -40.7 1.4 3.3 12.2 17 18 A K H > S+ 0 0 122 -3,-0.5 4,-2.0 1,-0.2 -1,-0.2 0.866 113.2 49.7 -65.2 -36.8 3.1 3.5 15.6 18 19 A N H X S+ 0 0 2 -4,-1.8 4,-2.6 26,-0.3 -2,-0.2 0.865 107.2 53.3 -72.3 -38.0 4.6 6.9 14.6 19 20 A Y H X S+ 0 0 20 -4,-2.8 4,-2.6 2,-0.2 -1,-0.2 0.925 109.8 50.0 -58.3 -44.5 1.3 8.3 13.4 20 21 A S H X S+ 0 0 80 -4,-1.8 4,-2.1 1,-0.2 -2,-0.2 0.924 112.9 44.2 -63.9 -46.9 -0.3 7.4 16.7 21 22 A K H X S+ 0 0 65 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.886 114.1 51.1 -61.1 -44.5 2.5 9.1 18.8 22 23 A A H X S+ 0 0 0 -4,-2.6 4,-3.3 2,-0.2 5,-0.3 0.937 107.9 51.9 -59.4 -48.5 2.5 12.1 16.5 23 24 A E H X S+ 0 0 61 -4,-2.6 4,-2.6 1,-0.2 5,-0.2 0.945 108.7 51.4 -57.8 -48.9 -1.3 12.5 16.8 24 25 A K H X S+ 0 0 118 -4,-2.1 4,-1.6 1,-0.2 -1,-0.2 0.915 115.4 40.7 -50.5 -47.9 -1.1 12.4 20.6 25 26 A L H X S+ 0 0 6 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.850 110.5 56.0 -76.2 -37.7 1.6 15.1 20.8 26 27 A I H X S+ 0 0 0 -4,-3.3 4,-2.6 2,-0.2 -1,-0.2 0.944 108.2 50.0 -55.3 -49.6 0.1 17.3 18.1 27 28 A K H X S+ 0 0 86 -4,-2.6 4,-2.6 -5,-0.3 -2,-0.2 0.890 109.3 52.2 -55.3 -39.4 -3.2 17.4 20.1 28 29 A E H X S+ 0 0 70 -4,-1.6 4,-1.0 -5,-0.2 -1,-0.2 0.916 110.5 46.4 -68.0 -37.8 -1.2 18.3 23.2 29 30 A A H <>S+ 0 0 0 -4,-2.4 5,-2.1 1,-0.2 3,-0.5 0.908 113.2 51.0 -66.6 -38.6 0.4 21.2 21.3 30 31 A S H ><5S+ 0 0 32 -4,-2.6 3,-1.8 1,-0.2 -2,-0.2 0.878 104.2 57.0 -64.6 -39.5 -3.0 22.2 19.9 31 32 A K H 3<5S+ 0 0 188 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.750 102.8 55.6 -64.0 -26.7 -4.4 22.2 23.4 32 33 A Q T 3<5S- 0 0 94 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.238 128.3 -96.9 -90.5 9.4 -1.8 24.7 24.5 33 34 A G T < 5 + 0 0 36 -3,-1.8 -31,-0.4 1,-0.3 -3,-0.2 0.484 66.5 159.3 94.9 5.3 -2.9 27.1 21.7 34 35 A A < - 0 0 5 -5,-2.1 -1,-0.3 1,-0.2 -31,-0.2 -0.390 21.5-177.3 -65.6 135.4 -0.4 26.3 18.9 35 36 A Q S S+ 0 0 80 -33,-3.0 46,-2.5 1,-0.3 2,-0.4 0.621 77.7 39.9 -99.9 -23.7 -1.5 27.3 15.4 36 37 A L E -bc 3 81A 0 -34,-1.2 -32,-1.7 44,-0.2 2,-0.4 -0.998 69.2-172.9-129.2 130.4 1.6 25.8 13.8 37 38 A V E -bc 4 82A 0 44,-2.5 46,-2.2 -2,-0.4 2,-0.5 -0.990 7.2-157.9-129.2 125.6 3.2 22.5 14.9 38 39 A V E -bc 5 83A 0 -34,-2.6 -32,-2.6 -2,-0.4 46,-0.2 -0.913 7.3-162.5-108.5 131.4 6.5 21.2 13.5 39 40 A L - 0 0 0 44,-3.3 155,-0.3 -2,-0.5 -32,-0.1 -0.625 30.1 -85.4-105.5 168.9 7.4 17.5 13.7 40 41 A P > - 0 0 0 0, 0.0 45,-1.5 0, 0.0 3,-1.0 -0.146 51.7 -81.6 -70.9 166.3 10.9 15.8 13.3 41 42 A E T 3 S+ 0 0 0 128,-0.9 128,-0.1 153,-0.4 5,-0.1 -0.322 114.2 0.7 -55.6 143.3 12.7 14.9 10.2 42 43 A L T 3> S+ 0 0 0 55,-0.4 4,-2.1 1,-0.1 -1,-0.3 0.836 80.3 163.8 40.9 48.2 11.5 11.5 8.8 43 44 A F T <4 + 0 0 0 42,-1.7 -32,-0.2 -3,-1.0 43,-0.2 0.779 69.6 47.5 -67.1 -28.0 9.0 11.1 11.7 44 45 A D T 4 S+ 0 0 2 41,-0.7 -26,-0.3 2,-0.1 -1,-0.2 0.845 124.3 23.3 -81.7 -39.6 7.1 8.4 9.9 45 46 A T T 4 S- 0 0 2 1,-0.3 -32,-2.7 -32,-0.1 -2,-0.2 0.655 99.0-128.9-100.2 -21.4 9.8 6.0 8.7 46 47 A G < - 0 0 0 -4,-2.1 -1,-0.3 -34,-0.3 -2,-0.1 -0.429 19.4-107.0 81.6-171.9 12.7 6.7 11.1 47 48 A Y S S+ 0 0 18 -37,-0.2 2,-2.1 -2,-0.1 -1,-0.1 0.767 83.6 84.9-128.5 -46.1 16.1 7.5 9.9 48 49 A N + 0 0 30 155,-0.1 -1,-0.1 2,-0.0 155,-0.1 -0.385 58.1 172.9 -84.3 67.6 18.9 5.0 10.3 49 50 A F - 0 0 3 -2,-2.1 3,-0.1 1,-0.1 73,-0.0 -0.324 27.6-171.0 -75.0 155.3 18.4 2.8 7.2 50 51 A E S S+ 0 0 127 1,-0.3 2,-0.3 -2,-0.1 -1,-0.1 0.693 75.0 29.4-112.4 -34.9 20.7 0.1 6.0 51 52 A T > - 0 0 52 1,-0.1 4,-0.9 71,-0.0 -1,-0.3 -0.952 66.9-134.3-121.2 150.6 19.2 -0.6 2.6 52 53 A R H >> S+ 0 0 96 -2,-0.3 4,-3.2 1,-0.2 3,-0.6 0.919 106.4 60.9 -62.5 -37.6 17.3 1.6 0.1 53 54 A E H 3> S+ 0 0 138 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.859 95.7 57.4 -63.7 -34.5 14.8 -1.2 -0.3 54 55 A E H 34 S+ 0 0 33 1,-0.2 4,-0.4 2,-0.2 -1,-0.2 0.863 117.6 34.0 -66.8 -33.0 13.7 -1.3 3.4 55 56 A V H XX S+ 0 0 0 -4,-0.9 4,-2.0 -3,-0.6 3,-0.9 0.873 115.4 57.4 -82.4 -39.4 12.7 2.4 3.3 56 57 A F H 3< S+ 0 0 50 -4,-3.2 3,-0.2 1,-0.3 -2,-0.2 0.922 101.6 55.7 -58.6 -44.5 11.5 2.4 -0.4 57 58 A E T 3< S+ 0 0 131 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.1 0.804 119.2 31.8 -65.6 -20.2 9.0 -0.4 0.2 58 59 A I T <4 S+ 0 0 39 -3,-0.9 -1,-0.2 -4,-0.4 -2,-0.2 0.654 89.0 113.3-106.2 -16.9 7.3 1.7 3.0 59 60 A A < - 0 0 3 -4,-2.0 2,-0.3 -3,-0.2 29,-0.1 -0.295 58.1-136.4 -65.0 141.0 7.8 5.3 1.9 60 61 A Q E -d 88 0A 45 27,-0.8 29,-2.3 5,-0.1 2,-0.2 -0.644 10.4-114.3-102.7 152.7 4.6 7.2 0.9 61 62 A K E > -d 89 0A 103 -2,-0.3 4,-2.0 27,-0.2 7,-0.4 -0.482 42.8 -95.0 -78.3 150.3 3.7 9.4 -2.0 62 63 A I T 4 S- 0 0 12 27,-0.5 4,-0.1 1,-0.2 47,-0.1 -0.961 95.0 -6.0-111.1 131.7 2.9 13.1 -1.3 63 64 A P T 4 S+ 0 0 51 0, 0.0 -1,-0.2 0, 0.0 43,-0.1 -0.988 135.7 46.8 -98.0 2.5 0.1 14.2 -1.0 64 65 A E T 4 S+ 0 0 123 4,-0.1 -2,-0.2 5,-0.1 2,-0.0 0.636 93.0 91.0 -82.5 -15.2 -1.9 11.1 -1.8 65 66 A G S X S- 0 0 9 -4,-2.0 4,-2.4 24,-0.1 3,-0.2 -0.186 91.1 -91.8 -86.5 176.9 -0.0 8.6 0.4 66 67 A E H > S+ 0 0 109 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.701 117.0 52.6 -66.4 -29.8 -0.6 7.6 4.0 67 68 A T H > S+ 0 0 1 -6,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.929 113.6 41.9 -74.7 -45.3 1.6 10.0 5.8 68 69 A T H > S+ 0 0 0 -7,-0.4 4,-2.2 -3,-0.2 -2,-0.2 0.908 115.6 50.4 -68.8 -35.0 0.2 13.1 4.1 69 70 A T H X S+ 0 0 55 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.943 110.5 50.2 -69.9 -39.6 -3.4 11.8 4.4 70 71 A F H X S+ 0 0 21 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.935 112.1 47.6 -53.0 -50.8 -2.9 11.0 8.2 71 72 A L H X S+ 0 0 0 -4,-2.1 4,-2.8 1,-0.2 -1,-0.2 0.862 108.8 53.9 -65.9 -36.8 -1.5 14.5 8.7 72 73 A M H X S+ 0 0 39 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.870 107.5 51.2 -60.5 -41.1 -4.4 16.1 6.8 73 74 A D H X S+ 0 0 95 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.936 112.5 46.2 -63.0 -45.0 -6.9 14.2 9.1 74 75 A V H X S+ 0 0 1 -4,-2.3 4,-2.9 2,-0.2 5,-0.3 0.924 112.8 48.5 -65.3 -43.1 -5.1 15.5 12.2 75 76 A A H X S+ 0 0 0 -4,-2.8 4,-2.0 1,-0.2 -1,-0.2 0.891 113.5 48.8 -64.3 -39.0 -4.9 19.1 10.8 76 77 A R H < S+ 0 0 128 -4,-2.4 -2,-0.2 26,-0.2 -1,-0.2 0.923 116.1 42.8 -63.6 -47.0 -8.7 18.9 10.0 77 78 A D H < S+ 0 0 104 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.875 125.4 31.8 -65.2 -43.5 -9.5 17.6 13.4 78 79 A T H < S- 0 0 29 -4,-2.9 -2,-0.2 -5,-0.2 -3,-0.2 0.611 96.9-129.2 -98.3 -16.7 -7.3 19.9 15.4 79 80 A G < + 0 0 43 -4,-2.0 -4,-0.1 -5,-0.3 -3,-0.1 0.534 64.1 126.6 81.5 5.5 -7.4 23.0 13.3 80 81 A V - 0 0 3 -6,-0.3 2,-0.4 -5,-0.1 -1,-0.3 -0.467 60.9-120.7 -94.7 165.8 -3.6 23.4 13.2 81 82 A Y E -c 36 0A 49 -46,-2.5 -44,-2.5 21,-0.2 2,-0.4 -0.852 32.4-159.0 -98.1 140.6 -1.0 23.7 10.4 82 83 A I E -cE 37 101A 0 19,-2.8 19,-2.5 -2,-0.4 2,-0.5 -0.979 18.6-168.8-129.0 133.4 1.6 21.0 10.5 83 84 A V E +cE 38 100A 0 -46,-2.2 -44,-3.3 -2,-0.4 2,-0.4 -0.998 25.7 173.1-116.9 123.4 5.2 20.8 9.0 84 85 A A E - E 0 99A 0 15,-2.3 15,-2.9 -2,-0.5 2,-0.4 -0.995 33.3-124.6-139.3 135.6 6.4 17.2 9.2 85 86 A G E + E 0 98A 0 -45,-1.5 -42,-1.7 -2,-0.4 -41,-0.7 -0.668 41.1 164.4 -78.2 134.9 9.5 15.4 7.9 86 87 A T E - E 0 97A 0 11,-3.0 11,-2.0 -2,-0.4 2,-0.6 -0.995 44.0-108.4-151.6 145.9 8.6 12.3 5.8 87 88 A A E - E 0 96A 0 -2,-0.3 -27,-0.8 9,-0.2 2,-0.7 -0.690 41.6-147.0 -77.5 120.5 10.3 10.0 3.3 88 89 A E E -dE 60 95A 2 7,-3.2 7,-2.3 -2,-0.6 2,-0.6 -0.812 10.0-157.1 -98.8 120.0 8.8 10.9 -0.0 89 90 A K E +dE 61 94A 38 -29,-2.3 -27,-0.5 -2,-0.7 2,-0.4 -0.826 17.5 173.1 -85.3 123.8 8.3 8.3 -2.7 90 91 A D E > - 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G 0 105A 2 3,-2.3 3,-1.8 -2,-0.3 -26,-0.2 -0.745 53.2 -71.7-139.4-169.9 -3.5 22.7 7.2 103 104 A P T 3 S+ 0 0 50 0, 0.0 3,-0.1 0, 0.0 -23,-0.1 0.735 129.7 52.0 -61.6 -22.2 -7.2 22.4 7.9 104 105 A R T 3 S- 0 0 238 1,-0.3 2,-0.3 -29,-0.0 -32,-0.1 0.513 118.6-105.8 -89.0 -8.4 -8.0 22.6 4.1 105 106 A G E < S+G 102 0A 4 -3,-1.8 -3,-2.3 -33,-0.1 -1,-0.3 -0.852 74.1 12.4 118.5-155.3 -5.6 19.8 3.2 106 107 A F E +G 101 0A 72 -2,-0.3 -5,-0.2 -5,-0.2 3,-0.1 -0.330 48.4 173.8 -66.7 132.8 -2.1 19.7 1.5 107 108 A I E - 0 0 62 -7,-2.9 2,-0.3 1,-0.4 -6,-0.2 0.785 53.8 -59.9-104.3 -51.3 -0.3 23.0 1.2 108 109 A G E -G 100 0A 3 -8,-1.6 -8,-3.1 25,-0.1 -1,-0.4 -0.989 40.0-115.6-176.9-177.7 3.1 22.0 -0.1 109 110 A K E -G 99 0A 39 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.948 8.3-157.5-136.5 155.5 6.4 20.2 0.2 110 111 A Y E -G 98 0A 0 -12,-2.2 -12,-2.5 -2,-0.3 2,-0.5 -0.975 13.4-146.6-126.8 143.8 10.1 20.9 0.6 111 112 A R E -G 97 0A 12 18,-0.4 17,-0.3 -2,-0.4 -14,-0.2 -0.967 33.4-102.3-116.1 123.9 12.8 18.4 -0.3 112 113 A K - 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