==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 31-OCT-09 3KI8 . COMPND 2 MOLECULE: BETA UREIDOPROPIONASE (BETA-ALANINE SYNTHASE); . 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) . 18621.0 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 . 45 8.6 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 . 44 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 56 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 106 20.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.5 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 1 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 . 4 0 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 48 0, 0.0 233,-2.9 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 146.3 6.4 16.6 -12.3 2 3 A K E -A 233 0A 64 31,-0.5 33,-3.1 231,-0.2 34,-1.0 -0.745 360.0-175.4 -99.1 137.0 3.1 18.2 -11.1 3 4 A V E -Ab 232 36A 0 229,-2.4 229,-2.5 -2,-0.4 2,-0.3 -0.852 8.9-170.8-121.1 162.8 0.7 16.6 -8.6 4 5 A A E -Ab 231 37A 0 32,-1.7 34,-2.5 -2,-0.3 2,-0.3 -0.996 20.0-140.2-153.1 151.4 -2.7 17.9 -7.5 5 6 A Y E -Ab 230 38A 2 225,-2.0 225,-1.9 -2,-0.3 2,-0.5 -0.867 13.7-147.2-105.2 153.4 -5.6 17.6 -5.2 6 7 A V E -A 229 0A 0 32,-2.5 2,-0.6 -2,-0.3 223,-0.2 -0.993 12.0-162.9-112.1 119.7 -9.3 18.1 -6.1 7 8 A Q E +A 228 0A 0 221,-3.4 221,-2.1 -2,-0.5 2,-0.3 -0.925 26.7 156.8-104.5 112.9 -11.2 19.5 -3.1 8 9 A M - 0 0 0 -2,-0.6 189,-1.8 187,-0.5 199,-0.1 -0.821 46.0-117.6-134.2 175.2 -14.9 18.9 -3.8 9 10 A N - 0 0 43 -2,-0.3 189,-0.1 187,-0.2 190,-0.1 -0.800 30.2-150.4-119.1 84.7 -18.3 18.7 -2.0 10 11 A P - 0 0 0 0, 0.0 2,-0.6 0, 0.0 37,-0.2 -0.307 11.2-134.2 -56.3 134.7 -19.7 15.2 -2.5 11 12 A Q > - 0 0 79 3,-0.3 3,-2.0 32,-0.2 7,-0.2 -0.853 33.2-110.7 -92.7 118.2 -23.5 15.1 -2.5 12 13 A I T 3 S- 0 0 32 -2,-0.6 34,-0.3 1,-0.3 33,-0.1 -0.172 93.5 -0.6 -59.2 133.7 -24.5 12.2 -0.3 13 14 A L T 3 S+ 0 0 53 32,-2.7 -1,-0.3 1,-0.1 32,-0.1 0.607 106.3 104.2 65.4 15.7 -26.1 9.3 -2.2 14 15 A E <> + 0 0 69 -3,-2.0 4,-1.7 30,-0.2 3,-0.5 -0.579 33.4 162.8-125.3 68.3 -25.9 11.1 -5.6 15 16 A P H > S+ 0 0 24 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.852 73.6 61.6 -57.0 -35.8 -22.9 9.6 -7.5 16 17 A D H > S+ 0 0 106 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.909 108.3 42.8 -54.7 -47.5 -24.1 11.0 -10.9 17 18 A K H > S+ 0 0 99 -3,-0.5 4,-2.4 2,-0.2 -1,-0.2 0.850 113.3 53.1 -65.5 -39.0 -23.7 14.6 -9.5 18 19 A N H X S+ 0 0 2 -4,-1.7 4,-2.7 26,-0.3 -2,-0.2 0.864 107.7 50.4 -69.2 -33.1 -20.4 13.6 -7.9 19 20 A Y H X S+ 0 0 29 -4,-2.7 4,-2.8 2,-0.2 5,-0.2 0.950 110.6 50.1 -67.0 -44.9 -19.0 12.3 -11.2 20 21 A S H X S+ 0 0 82 -4,-2.1 4,-1.8 -5,-0.2 -2,-0.2 0.929 114.5 43.6 -59.8 -45.5 -20.0 15.4 -13.0 21 22 A K H X S+ 0 0 62 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.925 113.6 50.8 -66.7 -45.1 -18.3 17.6 -10.4 22 23 A A H X S+ 0 0 0 -4,-2.7 4,-3.0 1,-0.2 5,-0.2 0.913 108.5 52.1 -58.2 -43.7 -15.2 15.4 -10.2 23 24 A E H X S+ 0 0 61 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.894 108.3 51.4 -61.1 -44.7 -14.8 15.5 -14.0 24 25 A K H X S+ 0 0 131 -4,-1.8 4,-1.6 -5,-0.2 -1,-0.2 0.923 115.5 41.2 -57.2 -46.6 -15.0 19.3 -14.0 25 26 A L H X S+ 0 0 13 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.860 110.7 55.2 -76.6 -33.8 -12.3 19.6 -11.4 26 27 A I H X S+ 0 0 0 -4,-3.0 4,-2.6 1,-0.2 -1,-0.2 0.920 108.2 51.2 -63.0 -42.7 -10.0 16.9 -12.7 27 28 A K H X S+ 0 0 96 -4,-2.3 4,-2.7 -5,-0.2 -1,-0.2 0.881 107.3 53.3 -60.9 -38.0 -10.0 18.7 -16.0 28 29 A E H X S+ 0 0 85 -4,-1.6 4,-1.5 2,-0.2 -2,-0.2 0.941 110.7 45.9 -61.1 -45.2 -9.1 21.9 -14.2 29 30 A A H <>S+ 0 0 0 -4,-2.3 5,-2.3 1,-0.2 4,-0.2 0.908 113.2 50.0 -62.4 -42.4 -6.1 20.2 -12.5 30 31 A S H ><5S+ 0 0 30 -4,-2.6 3,-2.0 1,-0.2 -1,-0.2 0.916 105.6 56.7 -63.7 -38.8 -5.1 18.6 -15.9 31 32 A K H 3<5S+ 0 0 165 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.834 104.5 53.7 -63.0 -32.0 -5.3 22.1 -17.6 32 33 A Q T 3<5S- 0 0 97 -4,-1.5 -1,-0.3 -3,-0.2 -2,-0.2 0.439 128.7 -98.3 -80.8 -1.8 -2.8 23.3 -15.0 33 34 A G T < 5 + 0 0 30 -3,-2.0 -31,-0.5 1,-0.3 -3,-0.2 0.466 65.2 159.8 103.9 5.7 -0.3 20.5 -15.9 34 35 A A < - 0 0 0 -5,-2.3 -1,-0.3 1,-0.2 -31,-0.2 -0.337 21.5-176.0 -63.6 140.3 -1.0 18.0 -13.2 35 36 A Q S S+ 0 0 78 -33,-3.1 46,-2.8 1,-0.3 2,-0.4 0.656 76.8 40.5-101.1 -27.6 0.0 14.4 -13.9 36 37 A L E -bc 3 81A 2 -34,-1.0 -32,-1.7 44,-0.2 2,-0.4 -0.995 69.9-171.6-123.1 130.0 -1.4 12.9 -10.7 37 38 A V E -bc 4 82A 0 44,-2.6 46,-2.2 -2,-0.4 2,-0.4 -0.992 5.3-160.3-127.9 124.3 -4.7 14.0 -9.4 38 39 A V E -bc 5 83A 0 -34,-2.5 -32,-2.5 -2,-0.4 46,-0.2 -0.899 5.7-164.5-108.8 132.4 -6.1 12.9 -5.9 39 40 A L - 0 0 0 44,-2.9 155,-0.3 -2,-0.4 46,-0.3 -0.710 30.4 -87.5-108.9 165.4 -9.8 13.1 -5.0 40 41 A P > - 0 0 0 0, 0.0 45,-1.5 0, 0.0 3,-0.9 -0.098 51.1 -79.6 -69.5 166.5 -11.4 12.9 -1.5 41 42 A E T 3 S+ 0 0 0 128,-0.7 128,-0.1 153,-0.4 5,-0.1 -0.301 113.8 1.8 -54.2 140.9 -12.4 9.9 0.4 42 43 A L T 3> S+ 0 0 0 55,-0.5 4,-1.9 1,-0.1 44,-0.3 0.843 78.4 163.2 46.3 47.9 -15.8 8.5 -0.7 43 44 A F T <4 + 0 0 0 42,-2.0 -32,-0.2 -3,-0.9 43,-0.2 0.802 69.9 48.1 -69.2 -25.7 -16.1 11.1 -3.4 44 45 A D T 4 S+ 0 0 2 41,-0.6 -26,-0.3 1,-0.1 -1,-0.2 0.852 124.2 24.1 -85.2 -35.2 -18.9 9.1 -5.2 45 46 A T T 4 S- 0 0 1 1,-0.3 -32,-2.7 -32,-0.1 -2,-0.2 0.618 97.1-128.8-104.8 -19.1 -21.2 8.3 -2.3 46 47 A G < - 0 0 0 -4,-1.9 -1,-0.3 -34,-0.3 -2,-0.1 -0.348 19.6-110.9 79.5-170.7 -20.6 10.9 0.4 47 48 A Y S S+ 0 0 19 -37,-0.2 2,-2.2 1,-0.1 -1,-0.1 0.739 81.9 86.1-132.0 -42.8 -19.8 9.9 4.0 48 49 A N + 0 0 31 155,-0.1 -1,-0.1 2,-0.0 155,-0.1 -0.323 58.1 170.7 -87.1 64.5 -22.3 10.6 6.7 49 50 A F - 0 0 2 -2,-2.2 3,-0.1 1,-0.1 73,-0.0 -0.253 29.7-168.8 -71.2 153.2 -24.5 7.5 6.5 50 51 A E S S+ 0 0 124 1,-0.3 2,-0.4 -2,-0.0 -1,-0.1 0.722 77.6 30.8-106.8 -33.1 -27.1 6.5 8.9 51 52 A T > - 0 0 52 1,-0.1 4,-0.8 71,-0.0 -1,-0.3 -0.945 67.5-135.4-122.9 148.6 -27.7 3.0 7.6 52 53 A R H > S+ 0 0 73 -2,-0.4 4,-3.0 1,-0.2 3,-0.5 0.855 104.7 64.4 -64.2 -32.4 -25.5 0.5 5.9 53 54 A E H > S+ 0 0 125 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.884 93.2 56.2 -56.5 -44.9 -28.3 -0.1 3.4 54 55 A E H 4 S+ 0 0 31 -3,-0.3 4,-0.2 1,-0.2 -1,-0.2 0.810 117.9 35.8 -66.0 -27.7 -28.4 3.4 1.9 55 56 A V H >X S+ 0 0 0 -4,-0.8 4,-1.7 -3,-0.5 3,-1.2 0.857 113.6 56.2 -86.7 -41.3 -24.7 3.1 1.0 56 57 A F H 3< S+ 0 0 48 -4,-3.0 3,-0.3 1,-0.3 -2,-0.2 0.900 100.9 59.8 -58.9 -39.3 -24.7 -0.6 0.1 57 58 A E T 3< S+ 0 0 145 -4,-2.7 -1,-0.3 1,-0.2 -2,-0.1 0.747 117.8 28.6 -65.1 -20.8 -27.4 -0.1 -2.4 58 59 A I T <4 S+ 0 0 37 -3,-1.2 -1,-0.2 -4,-0.2 -2,-0.2 0.543 88.3 119.5-109.0 -13.8 -25.3 2.3 -4.5 59 60 A A < - 0 0 3 -4,-1.7 2,-0.3 -3,-0.3 29,-0.1 -0.341 56.2-134.6 -64.6 139.3 -21.7 1.2 -3.8 60 61 A Q B -d 88 0A 46 27,-0.9 29,-2.2 5,-0.1 2,-0.2 -0.635 9.3-118.0 -99.2 147.9 -19.8 0.1 -6.9 61 62 A K > - 0 0 110 -2,-0.3 4,-2.0 27,-0.2 7,-0.4 -0.511 41.0 -98.4 -75.9 151.1 -17.6 -3.0 -7.5 62 63 A I T 4 S- 0 0 12 27,-0.5 47,-0.1 1,-0.2 4,-0.0 -0.981 94.4 -1.7-117.7 127.1 -13.9 -2.5 -8.3 63 64 A P T 4 S+ 0 0 58 0, 0.0 -1,-0.2 0, 0.0 43,-0.1 -0.979 134.4 44.9-103.3 4.5 -12.9 -2.6 -11.1 64 65 A E T 4 S+ 0 0 120 4,-0.1 -2,-0.2 5,-0.0 -3,-0.0 0.659 92.9 95.4 -86.9 -10.8 -15.9 -3.4 -13.1 65 66 A G S X S- 0 0 8 -4,-2.0 4,-2.1 24,-0.1 5,-0.2 -0.042 87.9 -94.7 -82.1 177.5 -18.3 -0.9 -11.4 66 67 A E H > S+ 0 0 121 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.779 116.0 54.2 -70.0 -30.3 -19.3 2.6 -12.4 67 68 A T H > S+ 0 0 0 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.942 112.1 44.3 -71.8 -41.5 -16.9 4.7 -10.3 68 69 A T H > S+ 0 0 0 -7,-0.4 4,-2.7 2,-0.2 -2,-0.2 0.914 114.4 51.5 -64.0 -43.1 -13.9 2.9 -11.7 69 70 A T H X S+ 0 0 58 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.943 111.1 47.3 -57.0 -49.6 -15.4 3.1 -15.2 70 71 A F H X S+ 0 0 24 -4,-2.5 4,-2.4 1,-0.2 5,-0.2 0.931 112.4 48.8 -58.3 -49.9 -15.9 6.8 -14.8 71 72 A L H X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.880 109.5 52.2 -63.1 -39.7 -12.4 7.4 -13.5 72 73 A M H X S+ 0 0 51 -4,-2.7 4,-2.3 2,-0.2 -1,-0.2 0.909 109.2 51.4 -58.8 -41.2 -10.9 5.4 -16.3 73 74 A D H X S+ 0 0 68 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.939 113.0 43.0 -63.5 -46.2 -12.8 7.5 -18.9 74 75 A V H X S+ 0 0 3 -4,-2.4 4,-2.8 1,-0.2 5,-0.3 0.908 112.3 53.7 -69.4 -39.1 -11.6 10.8 -17.4 75 76 A A H X>S+ 0 0 0 -4,-2.5 4,-1.5 -5,-0.2 5,-1.2 0.925 112.8 44.5 -60.8 -43.6 -8.0 9.6 -16.9 76 77 A R H <5S+ 0 0 138 -4,-2.3 -2,-0.2 26,-0.2 -1,-0.2 0.935 116.2 46.0 -64.9 -46.3 -7.9 8.6 -20.6 77 78 A D H <5S+ 0 0 97 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.883 123.1 31.6 -66.6 -37.9 -9.5 11.8 -21.8 78 79 A T H <5S- 0 0 26 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.552 103.2-124.4-103.1 -8.9 -7.5 14.3 -19.8 79 80 A G T <5 + 0 0 34 -4,-1.5 2,-0.3 -5,-0.3 -3,-0.2 0.934 65.0 120.8 67.8 51.1 -4.2 12.2 -19.7 80 81 A V < - 0 0 0 -5,-1.2 2,-0.4 -6,-0.2 -1,-0.2 -0.941 62.5-118.2-135.4 163.4 -3.7 12.0 -15.9 81 82 A Y E -c 36 0A 54 -46,-2.8 -44,-2.6 -2,-0.3 2,-0.4 -0.811 35.4-157.9 -97.6 140.2 -3.4 9.4 -13.2 82 83 A I E -cE 37 101A 0 19,-2.5 19,-2.3 -2,-0.4 2,-0.5 -0.974 19.8-169.7-127.0 139.2 -6.1 9.5 -10.6 83 84 A V E +cE 38 100A 0 -46,-2.2 -44,-2.9 -2,-0.4 2,-0.4 -0.998 25.4 171.0-121.1 122.5 -6.4 8.3 -7.0 84 85 A A E - E 0 99A 0 15,-2.3 15,-2.6 -2,-0.5 2,-0.3 -0.996 33.6-121.0-140.7 139.0 -9.9 8.6 -5.7 85 86 A G E + E 0 98A 0 -45,-1.5 -42,-2.0 -2,-0.4 -41,-0.6 -0.582 40.5 164.8 -78.4 137.9 -11.9 7.5 -2.6 86 87 A T E - E 0 97A 0 11,-2.6 11,-2.1 -2,-0.3 2,-0.5 -0.995 43.8-108.5-151.6 145.0 -14.9 5.3 -3.4 87 88 A A E - E 0 96A 0 -2,-0.3 -27,-0.9 9,-0.2 2,-0.6 -0.670 41.4-149.1 -74.0 125.3 -17.2 2.9 -1.5 88 89 A E E -dE 60 95A 2 7,-2.9 7,-2.4 -2,-0.5 2,-0.5 -0.856 6.8-154.4-106.4 121.9 -16.2 -0.5 -2.7 89 90 A K E + E 0 94A 44 -29,-2.2 -27,-0.5 -2,-0.6 2,-0.4 -0.834 18.1 170.8 -90.5 131.8 -18.8 -3.3 -2.9 90 91 A D E > - 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G 0 105A 2 3,-2.7 3,-1.9 -2,-0.3 -26,-0.2 -0.829 47.4 -82.1-137.1-179.7 -4.1 5.9 -15.4 103 104 A P T 3 S+ 0 0 39 0, 0.0 3,-0.1 0, 0.0 -22,-0.1 0.623 127.9 48.1 -60.7 -14.7 -4.7 6.9 -19.0 104 105 A R T 3 S- 0 0 253 1,-0.3 2,-0.3 -29,-0.0 -32,-0.1 0.430 121.7 -79.8-105.3 -5.4 -4.3 3.3 -20.1 105 106 A G E < S-G 102 0A 21 -3,-1.9 -3,-2.7 -33,-0.1 -1,-0.3 -0.898 72.0 -12.5 145.7-170.7 -6.6 1.7 -17.5 106 107 A F E +G 101 0A 74 -2,-0.3 -5,-0.2 -5,-0.2 3,-0.1 -0.445 44.2 178.0 -66.7 135.7 -7.2 0.5 -14.0 107 108 A I E - 0 0 64 -7,-2.7 2,-0.3 1,-0.3 -6,-0.2 0.771 48.9 -66.5-107.6 -41.0 -4.0 0.2 -11.9 108 109 A G E -G 100 0A 6 -8,-1.9 -8,-3.1 25,-0.1 -1,-0.3 -0.992 38.2-110.5 171.8-175.7 -5.1 -1.0 -8.4 109 110 A K E -G 99 0A 39 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.955 8.4-153.9-141.4 160.7 -6.9 -0.3 -5.2 110 111 A Y E -G 98 0A 0 -12,-2.3 -12,-2.4 -2,-0.3 2,-0.5 -0.988 12.3-147.9-132.2 141.7 -6.3 0.3 -1.5 111 112 A R E -G 97 0A 11 18,-0.4 17,-0.3 -2,-0.4 -14,-0.2 -0.963 34.7-101.9-117.1 123.5 -8.7 -0.5 1.3 112 113 A K - 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