==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 21-OCT-08 2W1V . COMPND 2 MOLECULE: NITRILASE HOMOLOG 2; . SOURCE 2 ORGANISM_SCIENTIFIC: MUS MUSCULUS; . AUTHOR K.T.BARGLOW,K.S.SAIKATENDU,R.C.STEVENS,B.F.CRAVATT . 548 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19135.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 401 73.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 45 8.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 92 16.8 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 . 6 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.7 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 . 56 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 48 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 124 22.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 2.2 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 0 0 0 2 2 0 0 2 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 3 3 2 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 . 0 2 6 2 5 0 0 2 0 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 . 3 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 39 A M 0 0 106 0, 0.0 3,-0.1 0, 0.0 247,-0.0 0.000 360.0 360.0 360.0 2.7 18.3 51.1 -0.7 2 40 A S + 0 0 33 1,-0.1 246,-3.1 245,-0.1 247,-0.5 0.640 360.0 39.3 -91.8 -19.7 16.8 54.5 -1.8 3 41 A T E +A 247 0A 66 244,-0.2 2,-0.3 245,-0.1 244,-0.2 -0.994 63.5 171.2-132.7 140.2 13.9 54.4 0.7 4 42 A F E -A 246 0A 3 242,-1.5 242,-2.2 -2,-0.4 2,-0.5 -0.941 32.7-110.6-140.2 164.6 13.7 53.3 4.3 5 43 A R E -A 245 0A 83 30,-0.4 32,-2.9 -2,-0.3 33,-1.9 -0.858 26.8-164.9-104.6 124.8 11.2 53.5 7.1 6 44 A L E -Ab 244 38A 1 238,-3.0 238,-2.3 -2,-0.5 2,-0.4 -0.909 2.2-165.0-105.8 135.1 11.9 55.7 10.1 7 45 A A E -Ab 243 39A 0 31,-2.4 33,-2.6 -2,-0.4 2,-0.5 -0.984 4.5-161.6-121.9 134.7 9.9 55.4 13.3 8 46 A L E -Ab 242 40A 1 234,-2.8 234,-2.7 -2,-0.4 2,-0.8 -0.969 12.3-147.0-114.9 121.3 9.8 58.0 16.1 9 47 A I E -A 241 0A 0 31,-3.2 2,-1.6 -2,-0.5 232,-0.2 -0.799 5.6-163.2 -94.7 106.4 8.6 56.7 19.5 10 48 A Q E -A 240 0A 0 230,-2.5 230,-1.1 -2,-0.8 2,-0.2 -0.646 25.4-167.3 -89.7 81.2 6.8 59.5 21.3 11 49 A L - 0 0 0 -2,-1.6 198,-2.2 228,-0.2 2,-0.6 -0.431 25.0-129.4 -78.5 138.4 7.0 57.9 24.7 12 50 A Q - 0 0 68 196,-0.2 2,-0.5 -2,-0.2 198,-0.1 -0.801 32.8-147.0 -81.4 120.7 5.1 58.9 27.8 13 51 A V - 0 0 24 -2,-0.6 2,-0.2 196,-0.4 33,-0.1 -0.813 16.8-172.0 -99.9 126.6 7.9 59.1 30.4 14 52 A S - 0 0 34 -2,-0.5 6,-0.1 2,-0.3 200,-0.0 -0.476 38.4-104.6-105.3 179.8 7.2 58.3 34.1 15 53 A S S S+ 0 0 76 -2,-0.2 2,-0.7 32,-0.1 -2,-0.0 0.548 98.9 83.7 -81.3 -8.9 9.2 58.6 37.3 16 54 A I >> - 0 0 101 1,-0.2 4,-1.9 31,-0.1 3,-0.8 -0.870 65.9-158.3-103.2 109.2 10.0 54.8 37.4 17 55 A K H 3> S+ 0 0 32 -2,-0.7 4,-2.4 1,-0.3 5,-0.2 0.870 90.6 52.5 -53.0 -47.6 12.9 54.0 35.2 18 56 A S H 3> S+ 0 0 62 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.827 107.0 54.3 -64.0 -30.0 12.1 50.4 34.7 19 57 A D H <> S+ 0 0 54 -3,-0.8 4,-2.4 2,-0.2 5,-0.3 0.927 109.3 47.3 -64.1 -47.2 8.6 51.3 33.6 20 58 A N H X S+ 0 0 0 -4,-1.9 4,-2.8 26,-0.2 -2,-0.2 0.903 113.5 48.5 -59.5 -42.6 10.1 53.6 30.9 21 59 A L H X S+ 0 0 1 -4,-2.4 4,-2.5 25,-0.2 5,-0.2 0.923 111.0 49.8 -67.7 -44.4 12.5 50.9 29.8 22 60 A T H X S+ 0 0 93 -4,-2.4 4,-2.0 -5,-0.2 -2,-0.2 0.951 117.3 39.7 -57.2 -51.3 9.9 48.2 29.6 23 61 A R H X S+ 0 0 53 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.884 113.4 54.6 -70.4 -37.8 7.5 50.3 27.6 24 62 A A H X S+ 0 0 0 -4,-2.8 4,-2.3 -5,-0.3 -1,-0.2 0.943 111.1 45.7 -58.8 -47.7 10.3 51.8 25.4 25 63 A C H X S+ 0 0 7 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.894 111.4 51.0 -67.9 -38.9 11.5 48.4 24.4 26 64 A S H X S+ 0 0 57 -4,-2.0 4,-1.8 -5,-0.2 -1,-0.2 0.903 111.4 48.5 -66.0 -36.1 8.0 47.0 23.7 27 65 A L H X S+ 0 0 35 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.878 108.6 53.9 -71.0 -34.7 7.3 50.1 21.4 28 66 A V H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.933 108.2 50.3 -61.7 -44.8 10.7 49.5 19.6 29 67 A R H X S+ 0 0 114 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.896 110.3 50.0 -59.0 -41.2 9.6 45.9 18.9 30 68 A E H X S+ 0 0 79 -4,-1.8 4,-1.9 2,-0.2 -1,-0.2 0.925 108.9 51.3 -64.3 -44.6 6.3 47.2 17.6 31 69 A A H <>S+ 0 0 0 -4,-2.5 5,-2.4 1,-0.2 -2,-0.2 0.916 110.9 48.4 -59.1 -43.0 8.0 49.7 15.3 32 70 A A H ><5S+ 0 0 22 -4,-2.3 3,-1.7 1,-0.2 -1,-0.2 0.886 107.9 55.5 -63.9 -39.5 10.3 46.9 14.0 33 71 A K H 3<5S+ 0 0 150 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.853 104.5 53.5 -60.9 -36.4 7.2 44.7 13.4 34 72 A Q T 3<5S- 0 0 78 -4,-1.9 -1,-0.3 -5,-0.1 -2,-0.2 0.237 130.5 -95.1 -86.0 12.1 5.6 47.5 11.3 35 73 A G T < 5 + 0 0 32 -3,-1.7 -30,-0.4 1,-0.3 -3,-0.2 0.520 65.4 161.5 94.5 9.8 8.8 47.6 9.1 36 74 A A < - 0 0 4 -5,-2.4 -1,-0.3 -6,-0.2 -30,-0.2 -0.383 19.2-174.6 -63.3 137.7 10.9 50.3 10.7 37 75 A N S S+ 0 0 52 -32,-2.9 42,-2.2 1,-0.4 2,-0.4 0.701 78.1 30.6-100.4 -32.9 14.5 50.2 9.7 38 76 A I E S-bc 6 79A 0 -33,-1.9 -31,-2.4 40,-0.2 2,-0.4 -0.999 73.2-173.0-126.6 133.4 15.6 53.1 11.9 39 77 A V E -bc 7 80A 0 40,-2.6 42,-3.3 -2,-0.4 2,-0.4 -0.983 4.1-161.8-126.4 135.4 13.8 53.8 15.2 40 78 A S E -bc 8 81A 0 -33,-2.6 -31,-3.2 -2,-0.4 42,-0.2 -0.983 5.3-158.1-121.2 132.7 14.4 56.7 17.6 41 79 A L - 0 0 0 40,-2.6 42,-0.5 -2,-0.4 165,-0.1 -0.455 33.7-103.4 -84.9 166.7 13.4 57.2 21.2 42 80 A P > - 0 0 0 0, 0.0 42,-1.6 0, 0.0 3,-0.9 -0.373 44.7 -66.8 -92.5 173.4 13.1 60.7 22.6 43 81 A E T 3 S- 0 0 4 163,-1.1 134,-0.1 40,-0.3 42,-0.1 -0.302 116.7 -1.7 -56.7 139.8 15.2 62.9 24.8 44 82 A C T > S+ 0 0 5 1,-0.1 3,-0.9 132,-0.1 -1,-0.2 0.876 82.1 164.6 44.8 53.2 15.6 61.7 28.4 45 83 A F T < + 0 0 0 39,-1.6 -31,-0.2 -3,-0.9 40,-0.1 0.700 63.4 52.6 -75.6 -19.5 13.3 58.8 27.7 46 84 A N T 3 S+ 0 0 0 38,-0.5 -26,-0.2 -33,-0.1 -1,-0.2 0.449 115.9 14.7 -98.6 -1.0 14.2 56.7 30.7 47 85 A S S < S- 0 0 1 -3,-0.9 -32,-0.1 -27,-0.1 -1,-0.1 -0.986 91.5 -69.9-165.6 160.2 13.6 59.2 33.5 48 86 A P - 0 0 21 0, 0.0 2,-0.6 0, 0.0 9,-0.1 -0.380 51.4-117.0 -65.0 142.7 12.1 62.6 34.4 49 87 A Y + 0 0 24 167,-0.2 2,-0.2 -6,-0.1 167,-0.2 -0.700 65.5 97.9 -85.5 118.9 13.8 65.6 32.8 50 88 A G S >> S- 0 0 7 -2,-0.6 4,-2.0 165,-0.1 3,-1.4 -0.815 75.8-104.2 167.5 151.2 15.3 68.0 35.4 51 89 A T T 34 S+ 0 0 26 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.0 0.725 118.3 50.5 -66.9 -23.3 18.6 69.0 37.1 52 90 A T T 34 S+ 0 0 103 1,-0.1 -1,-0.3 2,-0.1 4,-0.3 0.579 112.0 50.2 -88.4 -8.3 17.7 67.3 40.4 53 91 A Y T X> S+ 0 0 72 -3,-1.4 4,-2.0 2,-0.1 3,-1.1 0.844 94.0 70.5 -91.2 -41.0 16.7 64.1 38.6 54 92 A F H 3X S+ 0 0 2 -4,-2.0 4,-1.6 1,-0.3 -2,-0.1 0.847 94.8 52.6 -49.7 -47.6 19.8 63.6 36.4 55 93 A P H 34 S+ 0 0 55 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.861 114.7 41.6 -60.6 -32.1 22.2 62.6 39.2 56 94 A D H <4 S+ 0 0 131 -3,-1.1 -2,-0.2 -4,-0.3 -3,-0.1 0.753 119.8 40.9 -91.2 -25.0 19.9 59.9 40.6 57 95 A Y H < S+ 0 0 49 -4,-2.0 -1,-0.2 -9,-0.1 -3,-0.2 0.556 89.4 119.2 -95.3 -8.4 18.8 58.4 37.4 58 96 A A < - 0 0 16 -4,-1.6 2,-0.3 -5,-0.3 29,-0.3 -0.181 41.3-172.8 -59.8 146.8 22.2 58.6 35.7 59 97 A E B -d 87 0A 16 27,-1.7 29,-2.2 4,-0.1 2,-0.1 -0.951 25.8-112.6-133.1 156.1 23.9 55.4 34.6 60 98 A K - 0 0 117 -2,-0.3 6,-0.3 27,-0.2 29,-0.1 -0.438 49.6 -91.8 -75.9 159.9 27.3 54.4 33.2 61 99 A I S S+ 0 0 31 27,-0.3 2,-0.1 1,-0.2 3,-0.0 -0.983 120.1 41.5-117.9 114.7 27.3 53.2 29.6 62 100 A P S S+ 0 0 96 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.449 98.1 119.9 -71.8 148.6 27.0 50.3 29.5 63 101 A G S > S- 0 0 13 -4,-0.1 4,-2.6 -2,-0.1 5,-0.3 -0.861 76.9 -56.5-158.2-168.4 24.4 50.1 32.1 64 102 A E H > S+ 0 0 90 -2,-0.3 4,-1.5 1,-0.2 5,-0.1 0.880 129.9 40.6 -46.5 -52.0 20.8 49.0 32.8 65 103 A S H > S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.904 116.0 46.3 -72.4 -44.7 19.2 51.2 30.0 66 104 A T H > S+ 0 0 3 -6,-0.3 4,-2.7 2,-0.2 -1,-0.2 0.819 108.0 58.0 -71.8 -28.1 21.8 50.7 27.3 67 105 A Q H X S+ 0 0 115 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.927 108.9 46.2 -66.1 -40.2 21.9 46.9 27.8 68 106 A K H X S+ 0 0 83 -4,-1.5 4,-2.3 -5,-0.3 -2,-0.2 0.914 113.1 48.8 -65.7 -41.7 18.2 46.9 27.2 69 107 A L H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.922 111.4 50.0 -62.4 -44.6 18.5 49.1 24.1 70 108 A S H X S+ 0 0 34 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.925 112.0 48.0 -57.4 -49.4 21.4 46.9 22.7 71 109 A E H X S+ 0 0 104 -4,-2.2 4,-2.6 1,-0.2 5,-0.2 0.909 112.6 46.8 -62.1 -44.4 19.3 43.7 23.2 72 110 A V H X S+ 0 0 0 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.882 110.8 52.1 -71.3 -34.1 16.2 45.1 21.6 73 111 A A H X>S+ 0 0 0 -4,-2.3 5,-1.8 -5,-0.2 4,-0.7 0.906 113.7 45.1 -63.7 -41.3 18.1 46.5 18.6 74 112 A K H ><5S+ 0 0 131 -4,-2.0 3,-0.6 2,-0.2 -2,-0.2 0.929 114.2 46.8 -67.8 -48.1 19.8 43.1 18.0 75 113 A E H 3<5S+ 0 0 128 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.793 119.7 40.6 -67.0 -29.2 16.6 41.1 18.4 76 114 A S H 3<5S- 0 0 30 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.488 102.3-133.4 -93.8 -7.7 14.7 43.4 16.1 77 115 A S T <<5 + 0 0 87 -4,-0.7 2,-0.3 -3,-0.6 -3,-0.2 0.923 62.2 123.8 48.8 53.4 17.6 43.8 13.6 78 116 A I S - F 0 92A 62 3,-2.7 3,-1.7 -2,-0.4 -2,-0.0 -0.852 66.6 -19.3-157.3 119.1 31.4 59.2 33.6 90 128 A A T 3 S- 0 0 77 1,-0.3 3,-0.1 -2,-0.3 -2,-0.0 0.850 126.0 -48.0 55.5 42.2 34.4 60.1 35.8 91 129 A G T 3 S+ 0 0 72 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.491 120.3 102.7 81.5 2.4 32.4 62.3 38.2 92 130 A K E < -F 89 0A 71 -3,-1.7 -3,-2.7 41,-0.0 2,-0.4 -0.844 60.5-140.4-116.6 157.1 30.6 64.2 35.4 93 131 A L E -F 88 0A 22 38,-0.5 40,-3.0 -2,-0.3 2,-0.3 -0.917 19.4-175.7-117.1 141.9 27.1 63.8 34.1 94 132 A Y E -F 87 0A 20 -7,-2.6 -7,-2.7 -2,-0.4 2,-0.7 -0.892 32.3-123.6-131.7 160.5 26.1 64.1 30.4 95 133 A N E -F 86 0A 5 38,-0.4 17,-3.1 -2,-0.3 2,-0.4 -0.936 49.1-170.1-103.0 106.2 22.9 64.0 28.3 96 134 A T E -FG 85 111A 0 -11,-2.7 -11,-1.9 -2,-0.7 2,-0.6 -0.904 30.1-162.7-125.1 126.8 23.7 61.1 26.0 97 135 A C E - G 0 110A 0 13,-3.1 13,-3.2 -2,-0.4 2,-0.4 -0.900 17.4-167.3-100.4 113.4 22.2 59.5 22.9 98 136 A S E - G 0 109A 0 -2,-0.6 -16,-3.0 -16,-0.3 2,-0.4 -0.855 4.6-155.6-101.9 136.4 23.5 56.0 22.3 99 137 A V E -EG 81 108A 0 9,-2.4 8,-3.0 -2,-0.4 9,-0.9 -0.960 6.8-166.2-117.4 131.2 22.9 54.4 18.9 100 138 A F E -EG 80 106A 10 -20,-2.5 -20,-3.1 -2,-0.4 6,-0.2 -0.920 11.3-138.9-118.8 139.6 22.8 50.6 18.5 101 139 A G > - 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