==== 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 LIGASE 25-AUG-08 3EAG . COMPND 2 MOLECULE: UDP-N-ACETYLMURAMATE:L-ALANYL-GAMMA-D-GLUTAMYL-ME . SOURCE 2 ORGANISM_SCIENTIFIC: NEISSERIA MENINGITIDIS MC58; . AUTHOR C.CHANG,R.HENDRICKS,S.CLANCY,A.JOACHIMIAK,MIDWEST CENTER FOR . 648 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26700.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 448 69.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 93 14.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 41 6.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 6 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.6 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 . 1 0.2 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 . 55 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 69 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 155 23.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 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 1 0 1 2 4 3 0 1 3 0 2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 5 9 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 PARALLEL BRIDGES PER LADDER . 0 5 1 1 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 ANTIPARALLEL BRIDGES PER LADDER . 3 0 0 2 0 0 0 0 2 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 0 A A 0 0 160 0, 0.0 3,-0.1 0, 0.0 26,-0.1 0.000 360.0 360.0 360.0-173.8 8.7 79.5 57.6 2 1 A X - 0 0 112 24,-0.3 26,-0.1 1,-0.2 25,-0.1 -0.277 360.0 -71.4 -80.8 170.9 7.7 75.8 57.8 3 2 A K - 0 0 132 1,-0.1 25,-2.2 24,-0.1 2,-0.5 -0.103 41.5-130.1 -62.0 155.7 5.8 73.9 55.1 4 3 A H E -a 28 0A 32 23,-0.2 62,-2.1 60,-0.1 63,-1.3 -0.932 21.7-169.0-110.1 122.3 2.2 74.5 54.4 5 4 A I E -ab 29 67A 1 23,-2.7 25,-2.1 -2,-0.5 2,-0.5 -0.903 8.1-156.6-111.0 142.2 -0.1 71.5 54.2 6 5 A H E -ab 30 68A 4 61,-1.8 63,-2.6 -2,-0.4 2,-0.7 -0.970 11.3-148.8-120.4 114.9 -3.6 71.6 53.0 7 6 A I E -ab 31 69A 0 23,-2.9 25,-2.5 -2,-0.5 2,-0.9 -0.740 0.9-152.6 -89.1 114.5 -5.9 68.8 54.2 8 7 A I E S+ab 32 70A 0 61,-2.7 63,-3.3 -2,-0.7 66,-0.4 -0.787 88.8 19.4 -84.6 109.2 -8.6 67.7 51.8 9 8 A G S S+ 0 0 4 23,-2.3 -1,-0.2 -2,-0.9 24,-0.2 0.888 73.9 168.1 96.8 63.7 -11.3 66.3 54.1 10 9 A I + 0 0 0 22,-2.1 23,-0.2 -3,-0.4 9,-0.1 0.448 43.5 96.3 -94.9 -3.8 -10.3 67.9 57.4 11 10 A G + 0 0 18 21,-0.2 4,-0.4 4,-0.1 5,-0.1 -0.296 59.4 58.6 -74.9 167.1 -13.5 67.1 59.4 12 11 A G S > S- 0 0 47 3,-0.1 4,-2.5 1,-0.1 5,-0.2 0.225 92.9 -86.6 85.3 149.2 -13.6 64.0 61.6 13 12 A T H > S+ 0 0 40 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.801 120.5 53.6 -59.8 -38.1 -11.4 63.1 64.6 14 13 A F H > S+ 0 0 40 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.943 117.2 34.6 -66.7 -49.9 -8.6 61.4 62.7 15 14 A X H > S+ 0 0 11 -4,-0.4 4,-1.8 2,-0.2 -2,-0.2 0.849 119.3 52.1 -75.3 -30.9 -7.9 64.2 60.2 16 15 A G H X S+ 0 0 7 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.919 110.3 48.6 -67.0 -44.6 -8.6 66.8 62.9 17 16 A G H X S+ 0 0 2 -4,-2.6 4,-2.1 -5,-0.2 -2,-0.2 0.873 109.4 53.4 -57.2 -40.5 -6.2 65.1 65.2 18 17 A L H X S+ 0 0 0 -4,-1.8 4,-2.6 1,-0.2 -2,-0.2 0.865 107.2 52.0 -62.4 -37.0 -3.7 65.0 62.4 19 18 A A H X S+ 0 0 0 -4,-1.8 4,-3.0 2,-0.2 -2,-0.2 0.912 107.2 51.4 -70.6 -37.8 -4.1 68.7 62.0 20 19 A A H X S+ 0 0 23 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.929 112.8 46.5 -61.8 -43.0 -3.5 69.4 65.7 21 20 A I H X S+ 0 0 0 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.934 112.4 48.8 -66.3 -45.1 -0.3 67.4 65.5 22 21 A A H ><>S+ 0 0 0 -4,-2.6 5,-2.1 1,-0.2 3,-0.5 0.952 111.2 52.2 -57.9 -50.1 0.9 69.0 62.4 23 22 A K H ><5S+ 0 0 63 -4,-3.0 3,-1.3 1,-0.2 -1,-0.2 0.910 111.3 45.1 -49.1 -50.4 0.1 72.3 63.9 24 23 A E H 3<5S+ 0 0 91 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.703 104.8 63.0 -72.5 -22.7 2.2 71.5 67.1 25 24 A A T <<5S- 0 0 32 -4,-1.8 -1,-0.3 -3,-0.5 -2,-0.2 0.385 126.3 -97.3 -82.1 4.8 5.1 70.1 64.9 26 25 A G T < 5S+ 0 0 46 -3,-1.3 -24,-0.3 1,-0.3 2,-0.2 0.403 78.2 139.2 94.8 -0.9 5.5 73.6 63.5 27 26 A F < - 0 0 12 -5,-2.1 2,-0.5 -6,-0.2 -1,-0.3 -0.490 55.7-124.2 -75.9 142.9 3.5 73.2 60.2 28 27 A E E -a 4 0A 90 -25,-2.2 -23,-2.7 -2,-0.2 2,-0.4 -0.738 40.4-166.4 -72.7 127.7 1.2 75.7 58.7 29 28 A V E +a 5 0A 0 -2,-0.5 21,-0.6 -25,-0.2 2,-0.3 -0.966 22.8 150.1-128.7 133.2 -2.1 73.9 58.3 30 29 A S E +ac 6 50A 3 -25,-2.1 -23,-2.9 -2,-0.4 2,-0.3 -0.917 12.7 163.9-142.0 176.2 -5.3 74.5 56.4 31 30 A G E -ac 7 51A 1 19,-1.9 21,-2.6 -25,-0.3 2,-0.3 -0.978 24.1-121.9-172.3-176.5 -7.9 72.3 54.9 32 31 A C E +ac 8 52A 0 -25,-2.5 -23,-2.3 -2,-0.3 -22,-2.1 -0.959 28.6 149.4-140.9 160.9 -11.4 72.0 53.5 33 32 A D E - c 0 53A 24 19,-1.8 21,-3.3 -2,-0.3 3,-0.2 -0.952 51.3 -65.4-168.3 178.8 -14.4 69.9 54.2 34 33 A A S S- 0 0 52 -2,-0.3 -24,-0.0 19,-0.2 -23,-0.0 -0.338 88.6 -53.9 -67.3 161.0 -18.3 70.0 54.0 35 34 A K S S- 0 0 113 18,-0.1 -1,-0.2 1,-0.1 2,-0.2 -0.151 70.3-154.6 -41.3 117.3 -19.9 72.5 56.3 36 35 A X - 0 0 31 -3,-0.2 -1,-0.1 4,-0.0 -3,-0.0 -0.576 8.8-159.2-100.3 165.4 -18.5 71.7 59.8 37 36 A Y > - 0 0 152 -2,-0.2 4,-1.9 1,-0.0 3,-0.3 -0.865 29.6 -35.9-139.3 163.2 -20.0 72.4 63.2 38 37 A P T 4 S+ 0 0 95 0, 0.0 -1,-0.0 0, 0.0 2,-0.0 -0.360 111.2 24.6 -58.3 144.7 -19.1 72.7 66.9 39 38 A P T > S+ 0 0 65 0, 0.0 4,-2.0 0, 0.0 3,-0.3 -0.953 129.3 41.7 -91.7 -20.0 -17.1 71.4 68.6 40 39 A X H > S+ 0 0 21 -3,-0.3 4,-2.1 1,-0.2 5,-0.2 0.848 112.7 54.3 -47.3 -43.5 -14.8 70.5 65.7 41 40 A S H X S+ 0 0 34 -4,-1.9 4,-1.5 1,-0.2 -1,-0.2 0.931 111.6 43.9 -64.4 -42.7 -15.2 73.8 63.9 42 41 A T H > S+ 0 0 70 -3,-0.3 4,-3.1 2,-0.2 -1,-0.2 0.789 109.3 57.4 -72.0 -30.0 -14.2 75.9 66.9 43 42 A Q H X S+ 0 0 91 -4,-2.0 4,-1.4 2,-0.2 -1,-0.2 0.908 108.5 46.6 -63.4 -41.6 -11.3 73.5 67.8 44 43 A L H <>S+ 0 0 4 -4,-2.1 5,-2.8 -5,-0.2 4,-0.3 0.846 113.0 50.2 -68.7 -34.5 -9.9 74.2 64.3 45 44 A E H ><5S+ 0 0 143 -4,-1.5 3,-1.9 3,-0.2 -2,-0.2 0.938 106.0 54.7 -64.5 -51.3 -10.4 77.9 64.9 46 45 A A H 3<5S+ 0 0 89 -4,-3.1 -2,-0.2 1,-0.3 -1,-0.2 0.823 108.8 49.6 -53.2 -33.7 -8.7 77.9 68.3 47 46 A L T 3<5S- 0 0 68 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.546 117.3-116.9 -81.7 -7.3 -5.7 76.3 66.5 48 47 A G T < 5 + 0 0 50 -3,-1.9 2,-0.7 -4,-0.3 -3,-0.2 0.790 58.3 157.1 80.6 30.3 -5.8 79.0 63.8 49 48 A I < - 0 0 8 -5,-2.8 -1,-0.2 -6,-0.1 -19,-0.2 -0.817 39.8-134.5 -98.4 115.6 -6.5 76.6 61.0 50 49 A D E -c 30 0A 103 -2,-0.7 -19,-1.9 -21,-0.6 2,-0.5 -0.460 23.9-162.1 -64.1 132.0 -8.1 78.2 57.9 51 50 A V E -c 31 0A 50 -21,-0.2 2,-0.3 -2,-0.2 -19,-0.2 -0.927 7.5-153.0-129.4 111.8 -11.0 76.0 56.8 52 51 A Y E -c 32 0A 68 -21,-2.6 -19,-1.8 -2,-0.5 2,-0.7 -0.643 18.6-129.9 -83.6 133.1 -12.6 76.2 53.3 53 52 A E E S+c 33 0A 123 -2,-0.3 -19,-0.2 -21,-0.2 3,-0.2 -0.733 70.0 3.6 -84.1 113.4 -16.2 75.1 53.0 54 53 A G S S- 0 0 20 -21,-3.3 -21,-0.2 -2,-0.7 -2,-0.1 -0.368 81.5 -88.8 105.0 176.4 -16.8 72.6 50.2 55 54 A F + 0 0 44 -2,-0.1 25,-2.3 -23,-0.1 26,-0.2 0.068 64.9 146.0-117.3 23.9 -14.6 70.8 47.6 56 55 A D > - 0 0 71 23,-0.2 3,-1.3 -3,-0.2 4,-0.2 -0.345 52.7-132.6 -61.8 135.9 -14.7 73.4 44.8 57 56 A A G > S+ 0 0 22 1,-0.2 3,-2.9 2,-0.2 4,-0.3 0.847 97.2 80.2 -57.5 -35.3 -11.5 73.6 42.7 58 57 A A G > S+ 0 0 40 1,-0.3 3,-1.8 2,-0.2 4,-0.3 0.742 76.5 72.7 -48.5 -25.5 -11.5 77.5 43.1 59 58 A Q G X S+ 0 0 4 -3,-1.3 3,-2.1 1,-0.3 4,-0.4 0.828 83.3 69.3 -59.1 -30.8 -10.0 77.0 46.6 60 59 A L G < S+ 0 0 19 -3,-2.9 3,-0.4 1,-0.3 -1,-0.3 0.715 90.8 62.1 -61.4 -19.9 -6.7 76.1 44.9 61 60 A D G < S+ 0 0 135 -3,-1.8 -1,-0.3 -4,-0.3 -2,-0.2 0.571 85.0 75.5 -82.1 -8.4 -6.4 79.7 43.7 62 61 A E S < S- 0 0 136 -3,-2.1 2,-0.3 1,-0.3 -1,-0.2 0.855 117.4 -37.0 -72.7 -31.1 -6.3 81.1 47.2 63 62 A F - 0 0 62 -3,-0.4 2,-0.6 -4,-0.4 -1,-0.3 -0.939 61.6-101.7-179.3 161.1 -2.6 80.0 47.8 64 63 A K - 0 0 148 -2,-0.3 2,-0.2 -3,-0.1 -60,-0.1 -0.910 31.0-152.0-106.4 123.4 -0.4 77.1 46.9 65 64 A A - 0 0 0 -2,-0.6 -60,-0.2 1,-0.1 3,-0.1 -0.540 20.2-126.4 -84.0 156.7 0.3 74.5 49.6 66 65 A D S S+ 0 0 82 -62,-2.1 2,-0.3 1,-0.3 -61,-0.2 0.851 93.2 3.8 -71.8 -31.4 3.6 72.5 49.7 67 66 A V E -b 5 0A 26 -63,-1.3 -61,-1.8 22,-0.1 2,-0.6 -0.985 68.0-132.4-151.0 153.4 1.6 69.3 49.8 68 67 A Y E -bd 6 91A 1 22,-1.7 24,-2.3 -2,-0.3 2,-0.7 -0.939 19.3-152.7-109.6 118.7 -2.1 68.3 49.7 69 68 A V E -bd 7 92A 0 -63,-2.6 -61,-2.7 -2,-0.6 2,-0.6 -0.853 12.6-151.0 -99.3 116.0 -3.0 65.8 52.3 70 69 A I E -bd 8 93A 3 22,-3.1 24,-1.4 -2,-0.7 -61,-0.1 -0.739 9.3-161.5 -98.3 117.8 -5.9 63.7 51.2 71 70 A G > - 0 0 3 -63,-3.3 3,-1.7 -2,-0.6 107,-0.3 -0.349 36.6 -92.3 -88.0 176.4 -8.3 62.2 53.7 72 71 A N T 3 S+ 0 0 72 1,-0.3 -63,-0.1 -63,-0.2 -1,-0.1 0.690 118.0 64.7 -57.8 -29.2 -10.7 59.4 53.3 73 72 A V T 3 S+ 0 0 73 -64,-0.2 -1,-0.3 -65,-0.2 -64,-0.1 0.747 82.8 99.0 -71.8 -21.3 -13.7 61.5 52.3 74 73 A A < + 0 0 2 -3,-1.7 104,-0.4 -66,-0.4 2,-0.3 -0.387 47.0 154.9 -67.1 142.4 -11.8 62.4 49.1 75 74 A K > - 0 0 130 102,-0.1 3,-1.2 -2,-0.1 6,-0.2 -0.964 47.6 -73.0-159.1 162.7 -12.7 60.5 45.9 76 75 A R T 3 S+ 0 0 14 -2,-0.3 3,-0.1 1,-0.2 470,-0.0 -0.252 111.6 37.6 -63.3 151.1 -12.6 61.0 42.1 77 76 A G T 3 S+ 0 0 49 1,-0.4 -1,-0.2 2,-0.1 2,-0.2 -0.100 81.4 122.2 97.3 -33.9 -15.1 63.3 40.6 78 77 A X <> - 0 0 28 -3,-1.2 4,-2.4 1,-0.1 -1,-0.4 -0.436 69.7-127.1 -57.8 128.7 -14.9 65.7 43.5 79 78 A D H > S+ 0 0 86 1,-0.2 4,-1.6 2,-0.2 -23,-0.2 0.858 102.5 47.4 -54.0 -46.9 -13.8 69.1 42.0 80 79 A V H > S+ 0 0 0 -25,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.900 112.9 50.3 -67.3 -39.8 -10.8 69.9 44.1 81 80 A V H > S+ 0 0 2 2,-0.2 4,-2.1 -6,-0.2 5,-0.2 0.935 107.3 52.6 -60.0 -52.3 -9.3 66.4 43.7 82 81 A E H X S+ 0 0 23 -4,-2.4 4,-2.1 1,-0.2 468,-0.3 0.888 111.8 47.8 -51.6 -37.7 -9.7 66.4 39.9 83 82 A A H X S+ 0 0 16 -4,-1.6 4,-2.5 2,-0.2 6,-0.3 0.884 106.5 56.3 -74.7 -37.8 -7.8 69.8 39.8 84 83 A I H <>S+ 0 0 2 -4,-2.0 5,-2.1 1,-0.2 4,-0.5 0.973 112.8 41.6 -55.8 -56.2 -5.0 68.5 42.1 85 84 A L H ><5S+ 0 0 9 -4,-2.1 3,-0.7 3,-0.2 -2,-0.2 0.874 115.3 50.6 -55.7 -42.1 -4.3 65.6 39.7 86 85 A N H 3<5S+ 0 0 22 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.884 114.0 43.2 -70.8 -35.2 -4.7 67.8 36.5 87 86 A L T 3<5S- 0 0 118 -4,-2.5 -1,-0.2 -5,-0.1 -2,-0.2 0.394 109.6-123.1 -86.1 -2.9 -2.3 70.5 37.8 88 87 A G T < 5 + 0 0 52 -3,-0.7 -3,-0.2 -4,-0.5 -4,-0.1 0.813 47.4 172.3 61.6 33.3 0.2 67.9 39.1 89 88 A L < - 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0 0 18 -5,-2.2 2,-0.5 -6,-0.2 -1,-0.2 -0.350 59.8-116.5 -67.5 160.2 22.6 60.6 44.7 353 27 B E E -p 329 0E 101 -25,-2.9 -23,-2.9 -2,-0.1 2,-0.4 -0.912 37.8-160.3 -98.0 131.5 25.2 58.3 46.0 354 28 B V E +p 330 0E 7 -2,-0.5 21,-0.4 19,-0.3 2,-0.3 -0.939 23.4 151.7-124.4 131.1 24.2 54.7 45.4 355 29 B S E +p 331 0E 3 -25,-1.5 -23,-2.8 -2,-0.4 2,-0.3 -0.944 13.9 158.8-144.1 166.9 25.3 51.5 46.9 356 30 B G E -pr 332 376E 0 19,-1.7 21,-2.7 -25,-0.3 2,-0.3 -0.988 26.3-122.4-171.5 176.6 23.5 48.1 47.4 357 31 B C E +pr 333 377E 0 -25,-2.4 -22,-3.0 -2,-0.3 -23,-1.8 -0.934 28.4 146.1-133.2 158.0 23.5 44.4 48.0 358 32 B D E - r 0 378E 22 19,-1.5 21,-2.4 -2,-0.3 3,-0.1 -0.938 56.1 -63.7-165.1-179.0 22.3 41.2 46.2 359 33 B A S S- 0 0 57 -2,-0.3 -23,-0.0 19,-0.2 -25,-0.0 -0.375 85.8 -63.4 -64.1 159.5 23.2 37.6 45.7 360 34 B K - 0 0 132 1,-0.1 2,-0.3 18,-0.0 -1,-0.2 -0.220 65.7-158.0 -46.5 128.4 26.5 37.3 43.7 361 35 B X - 0 0 44 -3,-0.1 -1,-0.1 4,-0.0 -3,-0.0 -0.755 4.3-150.4-110.4 165.7 25.8 38.8 40.3 362 36 B Y >> - 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