==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 13-DEC-12 4IEN . COMPND 2 MOLECULE: PUTATIVE ACYL-COA HYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: NEISSERIA MENINGITIDIS; . AUTHOR Y.B.KHANDOKAR,J.K.FORWOOD . 616 4 4 0 4 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33194.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 457 74.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 204 33.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 1.3 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 . 70 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 144 23.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 4 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 8 8 0 0 0 4 4 0 0 4 4 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 4 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 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 5 A R 0 0 272 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -54.9 60.1 -16.7 47.0 2 6 A Q - 0 0 155 1,-0.1 3,-0.1 3,-0.0 0, 0.0 -0.502 360.0-128.9 -73.6 138.0 56.6 -15.5 45.9 3 7 A L - 0 0 64 -2,-0.2 -1,-0.1 1,-0.2 6,-0.0 -0.389 45.6 -79.1 -64.2 162.1 56.2 -14.4 42.2 4 8 A P > - 0 0 66 0, 0.0 3,-2.5 0, 0.0 -1,-0.2 -0.242 47.7-106.5 -60.6 159.7 54.5 -11.0 41.7 5 9 A S T 3 S+ 0 0 59 1,-0.3 -2,-0.1 -3,-0.1 41,-0.1 0.674 118.2 61.4 -73.2 -15.0 50.8 -11.2 42.2 6 10 A H T 3 S+ 0 0 29 39,-0.1 70,-2.6 38,-0.1 2,-0.3 0.441 98.5 65.2 -91.3 6.5 50.4 -10.8 38.4 7 11 A E E < -A 75 0A 65 -3,-2.5 2,-0.3 68,-0.2 68,-0.2 -0.906 55.2-179.9-126.3 151.1 52.3 -14.1 37.5 8 12 A L E -A 74 0A 32 66,-2.6 66,-3.2 -2,-0.3 2,-0.4 -0.987 8.4-161.0-148.0 141.6 51.7 -17.7 38.1 9 13 A I E +A 73 0A 86 -2,-0.3 2,-0.4 64,-0.2 64,-0.2 -0.963 7.4 179.9-119.5 133.9 53.6 -21.0 37.2 10 14 A M E -A 72 0A 35 62,-1.9 62,-2.7 -2,-0.4 2,-0.4 -0.968 7.3-178.5-130.1 122.9 52.2 -24.5 37.1 11 15 A S E +A 71 0A 63 -2,-0.4 2,-0.3 60,-0.2 60,-0.2 -0.991 12.8 150.3-122.1 133.4 54.6 -27.4 36.2 12 16 A E E -A 70 0A 69 58,-2.6 58,-2.9 -2,-0.4 2,-0.2 -0.976 42.4-107.1-158.1 163.1 53.6 -31.0 35.9 13 17 A L E -A 69 0A 71 -2,-0.3 2,-0.9 56,-0.2 56,-0.2 -0.489 33.7-123.5 -89.0 135.1 54.3 -34.3 34.2 14 18 A M - 0 0 3 54,-2.4 53,-3.1 -2,-0.2 54,-0.1 -0.724 33.2-147.8 -82.6 110.2 51.8 -35.5 31.6 15 19 A M > - 0 0 109 -2,-0.9 3,-2.4 51,-0.2 4,-0.2 -0.273 25.9 -98.5 -79.7 165.2 50.8 -38.9 32.9 16 20 A P G > S+ 0 0 94 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 0.825 117.5 62.0 -57.6 -34.1 49.8 -41.8 30.7 17 21 A D G 3 S+ 0 0 146 1,-0.3 -2,-0.1 8,-0.0 -3,-0.0 0.452 85.4 75.0 -75.8 5.4 46.1 -41.3 31.0 18 22 A T G < S+ 0 0 11 -3,-2.4 8,-2.9 2,-0.0 -1,-0.3 0.533 80.1 107.5 -83.5 -2.0 46.3 -37.8 29.4 19 23 A A B < -F 25 0B 43 -3,-1.7 6,-0.2 6,-0.2 2,-0.2 -0.369 49.6-167.1 -75.1 144.0 46.8 -39.7 26.0 20 24 A N > - 0 0 23 4,-2.2 3,-2.0 -2,-0.1 -1,-0.1 -0.471 52.7 -71.7-105.1-161.8 44.3 -40.0 23.2 21 25 A F T 3 S+ 0 0 144 1,-0.3 183,-0.1 -2,-0.2 185,-0.1 0.579 125.8 69.5 -74.4 -5.5 44.6 -42.3 20.1 22 26 A S T 3 S- 0 0 39 2,-0.2 -1,-0.3 183,-0.2 3,-0.1 0.573 110.0-120.0 -76.1 -13.3 47.5 -40.3 18.6 23 27 A G S < S+ 0 0 46 -3,-2.0 43,-0.6 1,-0.4 2,-0.2 0.388 84.1 96.6 88.4 -6.4 49.6 -41.5 21.5 24 28 A N B S-G 65 0C 37 41,-0.1 -4,-2.2 1,-0.1 -1,-0.4 -0.560 89.8 -62.6-109.2 174.7 50.1 -37.8 22.5 25 29 A V B -F 19 0B 17 39,-3.1 2,-0.3 -6,-0.2 39,-0.3 -0.329 58.6-112.7 -58.0 134.1 48.4 -35.5 25.1 26 30 A H >> - 0 0 32 -8,-2.9 4,-1.8 1,-0.1 3,-0.6 -0.541 13.3-134.4 -67.7 130.5 44.8 -35.0 24.4 27 31 A G H 3> S+ 0 0 12 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.860 105.5 58.0 -54.0 -36.7 43.8 -31.4 23.4 28 32 A G H 3> S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.902 106.0 50.6 -61.8 -37.3 40.8 -31.5 25.8 29 33 A E H <> S+ 0 0 46 -3,-0.6 4,-2.4 2,-0.2 -1,-0.2 0.905 110.2 47.8 -66.0 -43.8 43.2 -32.2 28.6 30 34 A L H X S+ 0 0 9 -4,-1.8 4,-2.8 2,-0.2 -2,-0.2 0.912 110.2 52.8 -67.2 -38.0 45.4 -29.3 27.7 31 35 A L H X S+ 0 0 2 -4,-2.6 4,-2.4 2,-0.2 5,-0.2 0.929 109.5 49.8 -61.3 -41.0 42.4 -27.0 27.4 32 36 A L H X S+ 0 0 36 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.938 113.0 46.4 -61.2 -47.7 41.3 -28.0 30.9 33 37 A L H X S+ 0 0 4 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.910 111.2 51.5 -64.6 -38.6 44.8 -27.3 32.3 34 38 A L H X S+ 0 0 0 -4,-2.8 4,-2.2 1,-0.2 -1,-0.2 0.913 111.1 47.8 -64.3 -43.9 45.1 -24.0 30.4 35 39 A D H X S+ 0 0 0 -4,-2.4 4,-2.9 2,-0.2 5,-0.2 0.912 109.0 54.3 -65.7 -37.1 41.7 -22.8 31.9 36 40 A Q H X S+ 0 0 72 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.908 109.6 47.4 -63.9 -41.2 42.8 -23.9 35.3 37 41 A V H X S+ 0 0 1 -4,-2.3 4,-2.8 2,-0.2 5,-0.3 0.899 112.4 48.9 -62.3 -43.5 45.9 -21.8 35.1 38 42 A A H X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 5,-0.3 0.916 112.7 49.1 -62.7 -42.5 44.0 -18.8 33.8 39 43 A Y H X S+ 0 0 24 -4,-2.9 4,-2.0 1,-0.2 11,-0.3 0.914 115.0 44.6 -62.1 -45.3 41.4 -19.3 36.7 40 44 A S H X S+ 0 0 56 -4,-2.4 4,-2.2 -5,-0.2 5,-0.2 0.927 115.5 44.5 -66.2 -47.8 44.2 -19.5 39.3 41 45 A C H X S+ 0 0 0 -4,-2.8 4,-2.1 2,-0.2 5,-0.2 0.929 116.5 45.9 -69.1 -43.8 46.3 -16.6 38.0 42 46 A A H X S+ 0 0 0 -4,-2.5 4,-2.4 -5,-0.3 6,-0.3 0.917 113.3 49.2 -64.7 -44.0 43.3 -14.3 37.6 43 47 A S H X>S+ 0 0 15 -4,-2.0 4,-2.0 -5,-0.3 5,-0.5 0.943 112.4 45.8 -62.8 -47.6 41.7 -15.1 40.8 44 48 A R H <5S+ 0 0 106 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.910 116.6 46.4 -60.8 -41.8 44.9 -14.6 42.9 45 49 A Y H <5S+ 0 0 21 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.907 118.6 39.8 -66.6 -46.8 45.7 -11.3 41.1 46 50 A S H <5S- 0 0 10 -4,-2.4 -2,-0.2 2,-0.3 -1,-0.2 0.719 98.5-127.2 -81.6 -20.2 42.2 -9.8 41.3 47 51 A G T <5S+ 0 0 61 -4,-2.0 2,-0.3 1,-0.2 -3,-0.1 0.579 83.0 79.2 72.2 15.2 41.3 -10.9 44.9 48 52 A N S -G 24 0C 85 -2,-0.5 3,-2.2 -41,-0.2 -51,-0.2 -0.567 19.3-101.0 -98.1 147.4 54.1 -36.1 24.5 66 70 A I T 3 S+ 0 0 53 -43,-0.6 -51,-0.2 1,-0.3 3,-0.1 -0.401 113.0 29.0 -55.8 134.4 53.1 -38.4 27.4 67 71 A G T 3 S+ 0 0 31 -53,-3.1 28,-0.5 1,-0.3 -1,-0.3 0.342 88.0 133.0 85.9 -7.1 55.9 -38.0 30.0 68 72 A D < - 0 0 11 -3,-2.2 -54,-2.4 26,-0.1 2,-0.7 -0.513 59.7-127.3 -69.1 146.8 56.8 -34.5 29.1 69 73 A L E -AD 13 93A 43 24,-2.6 24,-3.0 -56,-0.2 2,-0.5 -0.877 31.0-159.4 -89.1 117.8 57.1 -32.1 32.0 70 74 A V E -AD 12 92A 0 -58,-2.9 -58,-2.6 -2,-0.7 2,-0.4 -0.871 8.9-166.8-104.4 132.1 54.8 -29.2 31.0 71 75 A T E -AD 11 91A 12 20,-2.9 20,-2.5 -2,-0.5 2,-0.6 -0.979 6.8-155.8-120.5 129.0 55.3 -25.8 32.5 72 76 A F E -AD 10 90A 0 -62,-2.7 -62,-1.9 -2,-0.4 2,-0.7 -0.948 5.3-163.1-102.8 115.2 52.6 -23.1 32.1 73 77 A Y E -AD 9 89A 97 16,-2.5 16,-2.5 -2,-0.6 2,-0.4 -0.952 17.9-176.6-101.5 107.6 53.9 -19.5 32.5 74 78 A A E +AD 8 88A 5 -66,-3.2 -66,-2.6 -2,-0.7 2,-0.3 -0.891 9.6 169.1-112.4 140.2 51.0 -17.2 33.1 75 79 A A E -AD 7 87A 19 12,-2.3 12,-2.7 -2,-0.4 2,-0.6 -0.999 38.9-116.9-144.3 146.5 50.8 -13.5 33.4 76 80 A V E + D 0 86A 2 -70,-2.6 10,-0.2 -2,-0.3 3,-0.1 -0.726 34.7 176.1 -74.3 118.3 48.2 -10.8 33.6 77 81 A N E + 0 0 10 8,-2.8 2,-0.3 -2,-0.6 61,-0.2 0.628 61.3 12.6 -95.1 -23.9 49.0 -8.7 30.5 78 82 A Y E - D 0 85A 29 7,-0.8 7,-2.5 60,-0.1 2,-0.4 -0.957 57.2-158.3-159.6 137.8 46.1 -6.2 30.6 79 83 A T E + D 0 84A 24 -2,-0.3 5,-0.2 5,-0.2 2,-0.1 -0.976 9.1 178.2-122.7 135.0 43.4 -5.0 33.0 80 84 A G - 0 0 24 3,-2.8 41,-0.2 -2,-0.4 -1,-0.0 0.079 60.9 -71.0 -92.1-133.7 40.1 -3.2 32.1 81 85 A R S S- 0 0 168 -2,-0.1 40,-2.6 39,-0.1 38,-0.0 0.928 123.7 -3.6 -89.4 -60.6 37.8 -2.4 34.8 82 86 A T S S+ 0 0 22 38,-0.3 30,-2.5 36,-0.0 37,-0.3 0.482 125.0 76.0-108.2 -8.3 36.5 -5.9 35.7 83 87 A S E - E 0 111A 8 28,-0.2 -3,-2.8 38,-0.1 2,-0.3 -0.608 52.8-174.7-109.9 161.9 38.3 -7.8 33.0 84 88 A M E -DE 79 110A 1 26,-2.2 26,-2.2 -5,-0.2 2,-0.6 -0.992 24.3-129.2-149.7 152.3 41.9 -9.0 32.4 85 89 A E E -DE 78 109A 9 -7,-2.5 -8,-2.8 -2,-0.3 -7,-0.8 -0.936 21.5-164.7-101.3 124.8 43.9 -10.7 29.8 86 90 A I E -DE 76 108A 0 22,-3.3 22,-2.9 -2,-0.6 2,-0.3 -0.939 7.7-159.0-105.3 115.8 45.8 -13.7 31.1 87 91 A G E -DE 75 107A 7 -12,-2.7 -12,-2.3 -2,-0.6 2,-0.4 -0.766 5.7-162.6 -89.6 146.4 48.6 -14.8 28.6 88 92 A I E -DE 74 106A 3 18,-2.5 18,-2.0 -2,-0.3 2,-0.5 -0.994 8.6-164.8-136.3 122.6 49.9 -18.4 28.9 89 93 A R E -DE 73 105A 80 -16,-2.5 -16,-2.5 -2,-0.4 2,-0.5 -0.952 14.2-152.1-105.5 123.5 53.1 -19.7 27.4 90 94 A V E -DE 72 104A 0 14,-2.7 13,-1.9 -2,-0.5 14,-1.2 -0.865 13.3-177.2-102.6 122.2 53.4 -23.5 27.4 91 95 A E E -DE 71 102A 38 -20,-2.5 -20,-2.9 -2,-0.5 2,-0.5 -0.978 8.7-159.7-117.8 134.8 56.8 -25.2 27.5 92 96 A A E -DE 70 101A 2 9,-2.9 9,-2.4 -2,-0.4 2,-0.5 -0.955 5.9-163.2-115.5 127.4 57.2 -29.0 27.3 93 97 A Q E -DE 69 100A 64 -24,-3.0 -24,-2.6 -2,-0.5 2,-0.5 -0.910 17.7-134.0-113.1 124.9 60.4 -30.6 28.5 94 98 A N > - 0 0 57 5,-3.1 4,-2.1 -2,-0.5 -26,-0.1 -0.684 13.6-149.1 -73.2 129.3 61.5 -34.1 27.6 95 99 A I T 4 S+ 0 0 105 -2,-0.5 -1,-0.2 -28,-0.5 -27,-0.1 0.914 93.0 45.8 -66.3 -47.5 62.6 -35.8 30.9 96 100 A R T 4 S+ 0 0 231 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.0 0.912 125.7 26.7 -69.6 -42.1 65.2 -38.1 29.1 97 101 A T T 4 S- 0 0 90 2,-0.1 -2,-0.2 1,-0.0 -1,-0.2 0.679 92.0-133.9 -94.7 -14.6 66.9 -35.5 26.9 98 102 A G < + 0 0 33 -4,-2.1 2,-0.1 1,-0.3 -3,-0.1 0.388 52.9 149.5 76.0 -4.2 66.2 -32.4 28.9 99 103 A E - 0 0 138 -6,-0.1 -5,-3.1 -5,-0.1 2,-0.4 -0.422 32.0-155.0 -72.0 139.1 65.1 -30.6 25.7 100 104 A I E - E 0 93A 96 -7,-0.2 2,-0.4 -2,-0.1 -7,-0.2 -0.901 10.2-173.5-114.8 129.0 62.5 -27.9 26.1 101 105 A R E - E 0 92A 146 -9,-2.4 -9,-2.9 -2,-0.4 2,-0.9 -0.994 27.8-129.1-121.2 147.0 60.1 -26.7 23.4 102 106 A H E + E 0 91A 73 -2,-0.4 -11,-0.2 -11,-0.2 3,-0.1 -0.731 32.5 177.9 -85.7 105.8 57.6 -23.9 23.3 103 107 A T E - 0 0 8 -13,-1.9 -42,-0.5 -2,-0.9 -41,-0.5 0.799 52.2 -30.4 -88.1 -29.9 54.6 -25.8 22.2 104 108 A N E - E 0 90A 12 -14,-1.2 -14,-2.7 -44,-0.1 2,-0.3 -0.968 45.4-148.9-174.9 163.0 51.9 -23.1 22.2 105 109 A S E + E 0 89A 32 -46,-0.3 -46,-0.5 -48,-0.3 2,-0.3 -0.967 18.9 173.0-142.0 149.3 50.7 -19.8 23.7 106 110 A C E - E 0 88A 0 -18,-2.0 -18,-2.5 -2,-0.3 2,-0.4 -0.961 23.8-126.5-148.5-179.1 47.2 -18.5 24.2 107 111 A Y E -BE 56 87A 29 -51,-2.5 -51,-2.9 -2,-0.3 2,-0.5 -0.988 15.5-164.2-139.2 119.9 45.2 -15.6 25.8 108 112 A F E -BE 55 86A 0 -22,-2.9 -22,-3.3 -2,-0.4 2,-0.7 -0.895 11.6-146.8-101.5 134.4 42.3 -15.9 28.2 109 113 A T E -BE 54 85A 32 -55,-2.8 -56,-2.7 -2,-0.5 -55,-1.7 -0.901 24.8-175.0 -97.8 116.9 39.9 -13.0 29.0 110 114 A M E -BE 52 84A 0 -26,-2.2 -26,-2.2 -2,-0.7 2,-0.4 -0.863 12.8-155.4-111.8 145.4 38.8 -13.4 32.5 111 115 A V E -BE 51 83A 17 -60,-2.1 -60,-1.9 -2,-0.3 2,-0.3 -0.982 19.2-127.0-122.1 129.3 36.2 -11.3 34.5 112 116 A A E -B 50 0A 0 -30,-2.5 7,-2.0 -2,-0.4 2,-0.4 -0.604 31.2-171.2 -73.1 135.1 36.2 -11.0 38.3 113 117 A V E +M 118 0E 30 -64,-2.3 2,-0.3 -2,-0.3 -64,-0.3 -0.985 14.9 173.0-133.6 138.8 32.8 -11.8 39.7 114 118 A K E > S-M 117 0E 111 3,-2.5 3,-2.2 -2,-0.4 63,-0.1 -0.994 77.3 -2.0-146.9 131.3 31.3 -11.4 43.3 115 119 A D T 3 S- 0 0 141 -2,-0.3 -1,-0.1 1,-0.3 62,-0.1 0.861 132.7 -56.5 52.9 40.9 27.7 -12.0 44.2 116 120 A G T 3 S+ 0 0 68 1,-0.1 -1,-0.3 -3,-0.0 61,-0.0 0.491 118.1 93.9 74.2 10.0 27.0 -12.8 40.6 117 121 A K E < S-M 114 0E 139 -3,-2.2 -3,-2.5 0, 0.0 -1,-0.1 -0.970 81.1 -95.3-130.9 154.8 28.2 -9.5 39.1 118 122 A P E -M 113 0E 73 0, 0.0 -5,-0.3 0, 0.0 -35,-0.1 -0.301 43.6-167.5 -58.3 136.0 31.5 -8.2 37.6 119 123 A V - 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