==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 14-DEC-11 3VMM . COMPND 2 MOLECULE: ALANINE-ANTICAPSIN LIGASE BACD; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR Y.SHOMURA,Y.HIGUCHI . 471 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20083.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 318 67.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 19 4.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 83 17.6 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 . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 39 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 117 24.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.1 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 0 2 0 0 2 4 1 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 1 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 . 2 1 2 2 1 2 3 1 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 . 0 1 2 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 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 E 0 0 239 0, 0.0 25,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 144.6 21.2 -57.3 -32.8 2 3 A R - 0 0 113 1,-0.1 2,-0.2 25,-0.1 25,-0.2 -0.076 360.0-149.5 -64.3 136.0 19.5 -57.4 -29.3 3 4 A K E -a 27 0A 65 23,-0.6 25,-2.9 98,-0.0 2,-0.5 -0.517 16.4-119.1 -95.4 160.1 20.0 -54.7 -26.6 4 5 A T E -a 28 0A 27 95,-0.3 97,-3.3 23,-0.2 98,-0.9 -0.895 22.8-168.3-110.9 130.8 19.9 -55.2 -22.9 5 6 A V E -ab 29 102A 0 23,-2.5 25,-2.4 -2,-0.5 2,-0.6 -0.953 14.0-144.4-116.9 125.5 17.4 -53.6 -20.5 6 7 A L E -ab 30 103A 0 96,-3.0 98,-2.8 -2,-0.5 2,-0.5 -0.784 18.9-167.5 -85.0 119.5 17.7 -53.5 -16.7 7 8 A V E -ab 31 104A 0 23,-3.0 25,-3.0 -2,-0.6 2,-1.1 -0.948 18.7-145.3-109.4 128.0 14.2 -53.8 -15.1 8 9 A I E -ab 32 105A 1 96,-2.2 98,-0.7 -2,-0.5 2,-0.5 -0.824 29.2-149.2 -87.3 97.7 13.8 -53.1 -11.4 9 10 A A + 0 0 1 23,-1.8 26,-0.4 -2,-1.1 2,-0.2 -0.640 42.5 113.8 -83.6 120.7 11.1 -55.7 -10.9 10 11 A D - 0 0 8 -2,-0.5 96,-0.1 2,-0.2 29,-0.0 -0.831 64.9 -49.0-162.6-168.0 8.6 -54.9 -8.1 11 12 A L S S+ 0 0 31 -2,-0.2 97,-0.2 4,-0.0 -1,-0.1 -0.292 86.4 35.0 -77.1 162.9 4.9 -54.0 -7.7 12 13 A G S S+ 0 0 46 1,-0.2 -2,-0.2 95,-0.2 95,-0.1 -0.033 77.3 48.2 96.2 169.8 2.9 -51.5 -9.7 13 14 A G S S+ 0 0 3 315,-0.2 -1,-0.2 314,-0.1 320,-0.1 -0.225 103.3 21.1 65.4-141.2 2.6 -50.1 -13.2 14 15 A C S S- 0 0 2 1,-0.1 316,-0.1 316,-0.1 318,-0.1 -0.459 92.1-115.5 -65.5 121.6 2.5 -52.3 -16.2 15 16 A P >> - 0 0 17 0, 0.0 4,-2.5 0, 0.0 3,-2.0 -0.243 16.5-118.6 -66.3 146.6 1.4 -55.8 -15.0 16 17 A P H 3> S+ 0 0 35 0, 0.0 4,-1.3 0, 0.0 5,-0.5 0.829 108.5 69.2 -50.3 -37.3 3.8 -58.7 -15.3 17 18 A H H 34 S+ 0 0 108 1,-0.2 4,-0.1 2,-0.1 -3,-0.0 0.688 117.7 21.8 -61.3 -19.4 1.4 -60.7 -17.6 18 19 A M H <> S+ 0 0 13 -3,-2.0 4,-2.4 3,-0.1 5,-0.2 0.768 116.7 61.6-104.7 -51.5 2.1 -58.1 -20.3 19 20 A F H X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 5,-0.2 0.822 103.6 44.3 -51.7 -49.0 5.4 -56.4 -19.4 20 21 A Y H X S+ 0 0 4 -4,-1.3 4,-2.7 2,-0.2 -1,-0.2 0.914 116.5 44.0 -70.6 -43.0 7.9 -59.3 -19.6 21 22 A K H > S+ 0 0 140 -5,-0.5 4,-1.0 2,-0.2 -1,-0.2 0.891 116.2 49.3 -64.9 -41.5 6.6 -60.9 -22.8 22 23 A S H < S+ 0 0 10 -4,-2.4 4,-0.5 2,-0.2 3,-0.4 0.932 115.8 42.4 -61.7 -50.4 6.4 -57.5 -24.5 23 24 A A H >X S+ 0 0 0 -4,-2.8 4,-1.8 -5,-0.2 3,-1.1 0.925 110.1 55.7 -63.6 -47.2 9.9 -56.5 -23.4 24 25 A A H 3< S+ 0 0 17 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.730 88.3 80.1 -62.5 -22.4 11.5 -59.9 -24.2 25 26 A E T 3< S+ 0 0 120 -4,-1.0 -1,-0.2 -3,-0.4 -2,-0.2 0.882 119.6 2.9 -52.1 -44.8 10.3 -59.8 -27.8 26 27 A K T <4 S+ 0 0 142 -3,-1.1 -23,-0.6 -4,-0.5 2,-0.3 0.453 125.6 65.0-120.5 -7.4 13.1 -57.4 -28.8 27 28 A Y E < -a 3 0A 13 -4,-1.8 2,-0.6 -25,-0.2 -23,-0.2 -0.907 69.0-128.9-128.7 146.4 15.2 -57.1 -25.7 28 29 A N E -a 4 0A 46 -25,-2.9 -23,-2.5 -2,-0.3 2,-0.5 -0.860 36.9-147.9 -87.3 118.6 17.4 -59.1 -23.4 29 30 A L E -ac 5 51A 0 -2,-0.6 23,-2.5 21,-0.6 24,-1.4 -0.787 18.1-168.4 -99.1 129.2 16.1 -58.4 -19.8 30 31 A V E -ac 6 53A 3 -25,-2.4 -23,-3.0 -2,-0.5 2,-0.6 -0.970 19.8-151.0-106.0 122.7 18.1 -58.4 -16.7 31 32 A S E -ac 7 54A 0 22,-2.9 24,-3.4 -2,-0.5 2,-0.6 -0.882 9.6-165.9-105.7 116.2 15.8 -58.3 -13.7 32 33 A F E -ac 8 55A 3 -25,-3.0 -23,-1.8 -2,-0.6 24,-0.2 -0.889 1.9-168.9 -98.4 122.4 16.9 -56.7 -10.4 33 34 A I E + c 0 56A 5 22,-3.2 24,-2.0 -2,-0.6 -23,-0.1 -0.887 13.4 172.1-112.5 97.9 14.7 -57.5 -7.5 34 35 A P S S+ 0 0 1 0, 0.0 -1,-0.1 0, 0.0 -24,-0.1 0.745 81.6 39.2 -73.1 -24.2 15.5 -55.2 -4.5 35 36 A R > - 0 0 5 -26,-0.4 3,-2.5 1,-0.1 4,-0.2 -0.767 64.7-179.5-130.7 84.1 12.5 -56.6 -2.5 36 37 A P G > S+ 0 0 10 0, 0.0 3,-1.1 0, 0.0 -1,-0.1 0.760 82.3 62.9 -59.5 -26.9 12.1 -60.4 -3.0 37 38 A F G 3 S+ 0 0 15 1,-0.2 40,-0.2 32,-0.1 30,-0.0 0.529 92.5 64.6 -71.8 -10.3 9.1 -60.3 -0.7 38 39 A A G < S+ 0 0 0 -3,-2.5 2,-0.6 -29,-0.1 -1,-0.2 0.365 83.6 95.8 -92.8 3.5 7.2 -58.0 -3.2 39 40 A I < - 0 0 1 -3,-1.1 33,-0.1 -4,-0.2 -28,-0.0 -0.846 65.3-146.2-103.5 120.6 7.2 -60.7 -5.9 40 41 A T > - 0 0 20 -2,-0.6 4,-3.1 29,-0.1 31,-0.2 -0.309 29.8-106.7 -74.9 167.0 4.1 -63.0 -6.3 41 42 A A H > S+ 0 0 33 29,-2.2 4,-2.1 1,-0.2 30,-0.1 0.916 122.5 45.2 -60.9 -42.9 4.5 -66.6 -7.5 42 43 A S H > S+ 0 0 79 29,-0.3 4,-1.7 2,-0.2 -1,-0.2 0.869 113.1 50.1 -71.6 -36.3 3.1 -65.7 -10.9 43 44 A H H > S+ 0 0 7 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.944 109.9 51.6 -62.1 -48.0 5.3 -62.6 -11.2 44 45 A A H X S+ 0 0 16 -4,-3.1 4,-2.2 1,-0.2 5,-0.2 0.930 108.3 51.9 -52.3 -48.2 8.4 -64.6 -10.2 45 46 A A H X S+ 0 0 60 -4,-2.1 4,-1.7 1,-0.2 -1,-0.2 0.851 110.7 46.8 -62.4 -37.7 7.6 -67.2 -12.9 46 47 A L H X S+ 0 0 45 -4,-1.7 4,-2.0 2,-0.2 -1,-0.2 0.856 108.5 57.0 -71.6 -35.9 7.3 -64.5 -15.6 47 48 A I H X S+ 0 0 3 -4,-2.4 4,-0.7 1,-0.2 -2,-0.2 0.945 111.7 40.4 -59.6 -49.3 10.5 -62.9 -14.5 48 49 A E H < S+ 0 0 132 -4,-2.2 3,-0.4 1,-0.2 -1,-0.2 0.866 112.4 56.2 -73.2 -32.0 12.6 -66.1 -14.9 49 50 A K H < S+ 0 0 134 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.923 119.6 28.7 -61.6 -44.6 10.9 -67.1 -18.2 50 51 A Y H < S+ 0 0 55 -4,-2.0 -21,-0.6 -5,-0.1 2,-0.4 0.244 102.6 90.9-106.1 9.5 11.7 -63.8 -20.0 51 52 A S E < -c 29 0A 17 -4,-0.7 -21,-0.2 -3,-0.4 3,-0.1 -0.884 54.5-158.5-110.2 139.4 14.9 -62.7 -18.3 52 53 A V E S+ 0 0 95 -23,-2.5 2,-0.3 -2,-0.4 -22,-0.2 0.717 90.3 16.0 -77.9 -25.5 18.4 -63.6 -19.4 53 54 A A E -c 30 0A 16 -24,-1.4 -22,-2.9 -3,-0.1 2,-0.4 -0.994 64.5-163.8-147.4 145.5 19.5 -62.8 -15.8 54 55 A V E -c 31 0A 56 -2,-0.3 2,-0.5 -24,-0.2 -22,-0.2 -0.999 7.7-172.6-130.6 128.6 17.8 -62.3 -12.5 55 56 A I E -c 32 0A 42 -24,-3.4 -22,-3.2 -2,-0.4 2,-0.3 -0.962 2.1-172.9-128.0 115.9 19.4 -60.7 -9.5 56 57 A K E -c 33 0A 82 -2,-0.5 2,-0.8 -24,-0.2 -2,-0.0 -0.779 39.3-100.9-100.7 148.6 17.8 -60.6 -6.0 57 58 A D > - 0 0 11 -24,-2.0 3,-1.4 -2,-0.3 4,-0.3 -0.592 33.8-158.1 -65.0 109.1 19.1 -58.7 -3.0 58 59 A K G > S+ 0 0 169 -2,-0.8 3,-1.6 1,-0.3 -1,-0.2 0.730 80.8 77.0 -67.9 -22.6 20.8 -61.6 -1.1 59 60 A D G 3 S+ 0 0 92 1,-0.3 -1,-0.3 -3,-0.0 -2,-0.1 0.697 86.5 63.0 -62.9 -20.1 20.6 -59.8 2.2 60 61 A Y G < S+ 0 0 54 -3,-1.4 2,-0.7 1,-0.1 -1,-0.3 0.778 85.7 86.2 -71.0 -25.7 16.9 -60.7 2.4 61 62 A F < + 0 0 39 -3,-1.6 3,-0.1 -4,-0.3 -1,-0.1 -0.685 36.7 138.8 -92.6 114.8 17.7 -64.4 2.5 62 63 A K S S+ 0 0 179 -2,-0.7 2,-0.3 1,-0.4 -1,-0.2 0.579 70.7 3.7-125.4 -28.1 18.3 -65.8 6.0 63 64 A S S > S- 0 0 72 1,-0.0 3,-1.9 0, 0.0 -1,-0.4 -0.946 83.9 -86.8-153.3 174.6 16.5 -69.2 5.9 64 65 A L G > S+ 0 0 149 1,-0.3 3,-1.9 -2,-0.3 4,-0.1 0.808 117.7 66.4 -56.1 -35.5 14.5 -71.5 3.7 65 66 A A G > S+ 0 0 74 1,-0.3 3,-1.2 2,-0.2 -1,-0.3 0.726 89.1 67.8 -60.1 -23.3 11.2 -69.7 4.5 66 67 A D G < S+ 0 0 34 -3,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.695 89.8 64.2 -71.6 -18.0 12.5 -66.6 2.7 67 68 A F G < S+ 0 0 111 -3,-1.9 2,-0.3 -4,-0.3 -1,-0.2 0.324 78.8 106.7 -89.5 7.2 12.4 -68.4 -0.6 68 69 A E < - 0 0 152 -3,-1.2 -3,-0.0 -4,-0.1 0, 0.0 -0.677 59.0-147.9 -87.8 137.2 8.6 -68.8 -0.6 69 70 A H - 0 0 72 -2,-0.3 -29,-0.1 -31,-0.0 -28,-0.1 -0.924 13.5-130.0-104.1 130.4 6.5 -66.6 -3.0 70 71 A P - 0 0 55 0, 0.0 -29,-2.2 0, 0.0 3,-0.1 -0.366 10.5-133.8 -66.1 153.5 3.0 -65.4 -1.9 71 72 A D S S+ 0 0 139 1,-0.2 2,-0.4 -31,-0.2 -29,-0.3 0.891 89.5 24.5 -71.7 -39.7 0.1 -65.9 -4.4 72 73 A S + 0 0 110 -32,-0.1 2,-0.3 -31,-0.1 -1,-0.2 -0.992 60.1 165.4-134.9 130.5 -1.2 -62.4 -3.9 73 74 A I + 0 0 35 -2,-0.4 3,-0.1 -3,-0.1 -33,-0.1 -0.981 7.9 168.9-138.4 129.9 0.4 -59.1 -2.9 74 75 A Y S S+ 0 0 93 1,-0.4 2,-0.4 -2,-0.3 -1,-0.1 0.798 81.0 10.2 -99.5 -49.5 -1.1 -55.7 -3.3 75 76 A W S S- 0 0 24 359,-0.1 2,-0.7 -64,-0.0 -1,-0.4 -0.997 85.0-113.0-131.6 133.9 1.3 -53.6 -1.1 76 77 A A - 0 0 2 -2,-0.4 2,-0.8 -3,-0.1 -38,-0.1 -0.560 24.9-163.7 -72.9 108.5 4.5 -55.0 0.3 77 78 A H + 0 0 103 -2,-0.7 2,-0.3 -40,-0.2 -1,-0.1 -0.252 57.4 84.6 -90.9 46.8 4.1 -55.2 4.1 78 79 A E S S- 0 0 86 -2,-0.8 2,-0.2 133,-0.1 -2,-0.0 -0.977 77.4 -96.3-146.7 160.0 7.8 -55.5 4.9 79 80 A D - 0 0 102 -2,-0.3 2,-0.4 132,-0.1 132,-0.1 -0.470 20.9-175.6 -83.6 140.4 10.9 -53.4 5.4 80 81 A H - 0 0 11 132,-0.4 134,-2.3 -2,-0.2 135,-0.3 -0.956 11.4-178.4-129.5 112.5 13.6 -52.4 3.0 81 82 A N + 0 0 104 -2,-0.4 -2,-0.0 132,-0.2 -1,-0.0 0.213 32.4 123.1-105.8 11.2 16.2 -50.4 5.0 82 83 A K - 0 0 23 1,-0.1 2,-0.1 2,-0.1 133,-0.1 -0.548 62.5-117.6 -77.1 135.8 18.9 -49.4 2.5 83 84 A P >> - 0 0 73 0, 0.0 4,-2.0 0, 0.0 3,-0.7 -0.400 30.6-105.2 -67.4 154.1 19.6 -45.7 2.1 84 85 A E H 3> S+ 0 0 30 130,-0.5 4,-2.8 1,-0.3 5,-0.1 0.852 120.1 53.6 -47.1 -48.0 18.9 -44.1 -1.3 85 86 A E H 3> S+ 0 0 105 1,-0.2 4,-2.5 2,-0.2 -1,-0.3 0.896 107.9 50.3 -57.5 -42.4 22.6 -43.9 -2.2 86 87 A E H <> S+ 0 0 91 -3,-0.7 4,-1.8 2,-0.2 -1,-0.2 0.917 111.2 48.3 -64.5 -43.4 23.1 -47.6 -1.4 87 88 A V H X S+ 0 0 0 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.928 110.1 52.9 -59.6 -45.5 20.2 -48.6 -3.7 88 89 A V H X S+ 0 0 1 -4,-2.8 4,-2.5 1,-0.2 3,-0.3 0.957 108.2 50.1 -52.6 -55.4 21.6 -46.3 -6.4 89 90 A E H X S+ 0 0 87 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.818 107.9 54.2 -50.6 -40.5 24.9 -48.1 -6.2 90 91 A Q H X S+ 0 0 42 -4,-1.8 4,-2.3 2,-0.2 -1,-0.2 0.909 109.5 46.8 -63.2 -44.5 23.2 -51.5 -6.5 91 92 A I H X S+ 0 0 0 -4,-2.1 4,-2.1 -3,-0.3 -2,-0.2 0.922 113.1 48.6 -62.7 -46.7 21.4 -50.4 -9.7 92 93 A V H X S+ 0 0 14 -4,-2.5 4,-2.2 1,-0.2 5,-0.2 0.932 112.3 48.7 -62.7 -43.1 24.6 -49.0 -11.2 93 94 A K H X S+ 0 0 125 -4,-2.4 4,-3.3 1,-0.2 -1,-0.2 0.927 111.2 48.2 -63.0 -47.6 26.6 -52.2 -10.3 94 95 A V H X S+ 0 0 10 -4,-2.3 4,-1.3 1,-0.2 -1,-0.2 0.866 113.2 51.1 -59.5 -36.5 24.0 -54.6 -11.8 95 96 A A H <>S+ 0 0 4 -4,-2.1 5,-2.7 2,-0.2 4,-0.5 0.844 114.8 39.9 -68.6 -39.5 23.9 -52.4 -14.9 96 97 A E H ><5S+ 0 0 134 -4,-2.2 3,-1.0 3,-0.2 -2,-0.2 0.925 109.9 61.4 -74.1 -48.5 27.7 -52.4 -15.4 97 98 A M H 3<5S+ 0 0 109 -4,-3.3 -2,-0.2 1,-0.2 -1,-0.2 0.813 120.9 24.6 -36.9 -43.6 27.8 -56.1 -14.4 98 99 A F T 3<5S- 0 0 82 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.313 107.0-115.1-115.8 7.5 25.6 -56.8 -17.4 99 100 A G T < 5 - 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