==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-MAR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 14-MAY-08 2VTD . COMPND 2 MOLECULE: UDP-N-ACETYLMURAMOYLALANINE--D-GLUTAMATE LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR J.HUMLJAN,M.KOTNIK,C.CONTRERAS-MARTEL,D.BLANOT,U.URLEB, . 435 4 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18581.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 307 70.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 66 15.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 22 5.1 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 0.5 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 . 32 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 57 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 103 23.7 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 0 2 1 0 4 0 2 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 6 5 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 0 0 2 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 2 0 0 0 1 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 1 A A 0 0 83 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 152.9 3.9 -2.7 1.0 2 2 A D + 0 0 121 1,-0.1 0, 0.0 2,-0.1 0, 0.0 -0.972 360.0 175.1-131.2 118.1 0.8 -0.4 0.8 3 3 A Y > + 0 0 7 -2,-0.4 3,-2.1 24,-0.1 -1,-0.1 0.431 34.5 130.4-101.1 -5.8 -1.5 -0.4 -2.4 4 4 A Q T 3 S+ 0 0 160 1,-0.3 25,-0.1 25,-0.1 3,-0.1 -0.300 80.5 8.1 -58.4 131.0 -4.3 1.9 -1.3 5 5 A G T 3 S+ 0 0 75 23,-0.3 -1,-0.3 1,-0.2 2,-0.1 0.302 98.1 131.7 83.4 -8.2 -4.9 4.6 -3.9 6 6 A K < - 0 0 80 -3,-2.1 2,-0.8 1,-0.1 -1,-0.2 -0.465 63.0-121.6 -82.9 151.3 -2.7 3.1 -6.6 7 7 A N - 0 0 46 57,-0.2 59,-3.4 -2,-0.1 60,-1.8 -0.828 40.7-172.2 -86.9 108.9 -3.6 2.6 -10.2 8 8 A V E -a 67 0A 2 -2,-0.8 24,-2.6 22,-0.3 2,-0.4 -0.918 13.2-171.3-114.1 127.2 -3.0 -1.2 -10.5 9 9 A V E -ab 68 32A 0 58,-2.4 60,-2.9 -2,-0.5 2,-0.5 -0.971 8.2-156.9-118.6 130.9 -3.1 -3.1 -13.8 10 10 A I E -ab 69 33A 2 22,-3.2 24,-2.6 -2,-0.4 2,-0.6 -0.912 7.8-154.0-106.5 126.9 -3.0 -7.0 -13.8 11 11 A I E +ab 70 34A 2 58,-3.0 60,-3.0 -2,-0.5 24,-0.2 -0.929 65.6 22.2-107.5 113.0 -1.7 -8.5 -17.1 12 12 A G - 0 0 7 22,-3.1 23,-0.1 -2,-0.6 -1,-0.1 0.407 61.3-153.1 101.7 120.7 -3.1 -12.0 -17.7 13 13 A L >> + 0 0 3 4,-0.1 4,-2.8 3,-0.1 5,-0.5 0.799 48.1 107.8 -85.7 -94.8 -6.2 -13.6 -16.2 14 14 A G H >5S- 0 0 14 27,-1.7 4,-2.4 3,-0.2 5,-0.2 0.114 99.8 -48.7 31.3-163.5 -6.4 -17.4 -15.8 15 15 A L H >5S+ 0 0 99 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.895 142.6 50.0 -65.8 -42.1 -6.2 -18.6 -12.2 16 16 A T H >5S+ 0 0 31 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.963 112.1 48.3 -59.4 -52.2 -3.1 -16.6 -11.3 17 17 A G H X5S+ 0 0 1 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.901 110.9 51.5 -54.4 -45.4 -4.7 -13.4 -12.6 18 18 A L H X<>S+ 0 0 0 -4,-2.1 5,-2.4 2,-0.2 3,-1.2 0.937 112.4 51.5 -72.3 -44.9 -6.3 -6.3 -4.4 25 25 A L H ><5S+ 0 0 58 -4,-2.2 3,-2.6 1,-0.3 -2,-0.2 0.929 105.6 55.8 -54.6 -49.5 -10.0 -6.1 -3.8 26 26 A A T 3<5S+ 0 0 82 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.689 108.6 51.5 -57.1 -18.9 -9.6 -7.5 -0.3 27 27 A R T < 5S- 0 0 101 -3,-1.2 -1,-0.3 -4,-0.4 -2,-0.2 0.246 125.9 -99.0-107.9 14.4 -7.2 -4.7 0.3 28 28 A G T < 5S+ 0 0 64 -3,-2.6 2,-0.5 1,-0.2 -23,-0.3 0.679 85.7 119.9 81.0 21.3 -9.4 -1.9 -0.9 29 29 A V < - 0 0 6 -5,-2.4 -2,-0.2 -6,-0.1 -1,-0.2 -0.973 49.8-154.4-121.6 123.6 -8.0 -1.6 -4.4 30 30 A T - 0 0 91 -2,-0.5 -22,-0.3 -24,-0.1 2,-0.1 -0.830 23.2-164.8 -93.3 107.7 -9.9 -2.1 -7.6 31 31 A P - 0 0 1 0, 0.0 20,-0.4 0, 0.0 2,-0.3 -0.384 15.8-125.1 -84.6 165.3 -7.4 -3.2 -10.3 32 32 A R E -b 9 0A 49 -24,-2.6 -22,-3.2 18,-0.1 2,-0.4 -0.823 22.6-148.7-102.2 154.2 -7.8 -3.2 -14.1 33 33 A V E +bc 10 52A 5 18,-2.1 20,-2.1 -2,-0.3 2,-0.3 -0.975 15.9 178.1-126.4 132.0 -7.2 -6.4 -15.9 34 34 A M E +bc 11 53A 1 -24,-2.6 -22,-3.1 -2,-0.4 2,-0.3 -0.950 1.8 179.9-127.8 157.2 -5.8 -6.8 -19.5 35 35 A D E -Dc 56 54A 7 18,-1.8 21,-1.1 21,-0.6 20,-1.0 -0.964 32.0-137.8-155.2 137.0 -5.0 -9.9 -21.6 36 36 A T S S+ 0 0 68 -2,-0.3 2,-0.3 19,-0.2 21,-0.1 0.706 87.8 85.3 -68.0 -19.1 -3.7 -10.4 -25.1 37 37 A R S S- 0 0 79 1,-0.1 18,-1.2 19,-0.1 19,-0.2 -0.653 77.1-141.8 -84.3 136.7 -6.3 -13.2 -25.6 38 38 A M S S+ 0 0 125 -2,-0.3 -1,-0.1 1,-0.3 16,-0.1 0.883 98.5 26.0 -65.1 -36.4 -9.7 -12.1 -26.6 39 39 A T S S- 0 0 116 15,-0.1 -1,-0.3 16,-0.0 3,-0.1 -0.763 83.7-177.7-130.3 84.7 -11.3 -14.7 -24.4 40 40 A P > - 0 0 7 0, 0.0 3,-1.6 0, 0.0 4,-0.2 -0.483 36.9 -93.0 -79.6 153.2 -9.0 -15.6 -21.5 41 41 A P T 3 S+ 0 0 68 0, 0.0 -27,-1.7 0, 0.0 -28,-0.0 -0.349 111.6 29.2 -57.4 138.7 -9.7 -18.2 -18.8 42 42 A G T >> S+ 0 0 8 -29,-0.2 3,-1.9 -3,-0.1 4,-0.9 0.215 81.0 118.9 95.8 -14.9 -11.4 -16.7 -15.8 43 43 A L G X4 S+ 0 0 36 -3,-1.6 3,-1.2 1,-0.3 -4,-0.0 0.895 76.0 49.6 -51.3 -49.0 -13.1 -13.9 -17.7 44 44 A D G 34 S+ 0 0 165 1,-0.3 -1,-0.3 -4,-0.2 0, 0.0 0.618 110.4 53.2 -67.0 -12.9 -16.6 -15.1 -16.7 45 45 A K G <4 S+ 0 0 146 -3,-1.9 -1,-0.3 2,-0.1 -2,-0.2 0.549 81.7 115.6 -98.2 -9.9 -15.4 -15.3 -13.1 46 46 A L S << S- 0 0 11 -3,-1.2 2,-0.1 -4,-0.9 6,-0.0 -0.352 79.2-103.4 -60.4 130.7 -14.1 -11.7 -13.1 47 47 A P > - 0 0 43 0, 0.0 3,-2.2 0, 0.0 -1,-0.1 -0.390 28.4-125.2 -56.3 137.0 -16.0 -9.4 -10.6 48 48 A E T 3 S+ 0 0 192 1,-0.3 -2,-0.1 -3,-0.1 -3,-0.0 0.686 107.6 59.2 -63.8 -23.2 -18.4 -7.2 -12.6 49 49 A A T 3 S+ 0 0 87 2,-0.1 2,-0.6 0, 0.0 -1,-0.3 0.565 84.4 100.4 -80.9 -8.7 -17.0 -4.0 -11.1 50 50 A V S < S- 0 0 3 -3,-2.2 2,-0.2 -18,-0.0 -18,-0.1 -0.695 72.7-134.4 -84.2 119.0 -13.5 -4.8 -12.5 51 51 A E - 0 0 105 -2,-0.6 -18,-2.1 -20,-0.4 2,-0.3 -0.528 29.7-171.3 -66.9 136.1 -12.6 -3.0 -15.8 52 52 A R E -c 33 0A 95 -2,-0.2 2,-0.4 -20,-0.2 -18,-0.2 -0.976 21.5-165.9-136.0 150.8 -11.1 -5.3 -18.4 53 53 A H E -c 34 0A 49 -20,-2.1 -18,-1.8 -2,-0.3 2,-0.3 -0.984 19.1-177.7-131.4 120.0 -9.5 -5.0 -21.8 54 54 A T E +c 35 0A 42 -2,-0.4 -16,-0.3 -20,-0.2 -18,-0.2 -0.755 52.8 41.0-121.8 160.9 -9.0 -8.2 -23.9 55 55 A G S S+ 0 0 29 -18,-1.2 2,-0.3 -20,-1.0 -19,-0.2 0.333 117.3 12.7 91.9 -8.5 -7.4 -9.0 -27.3 56 56 A S B S-D 35 0A 56 -21,-1.1 -21,-0.6 -19,-0.2 2,-0.4 -0.950 90.1 -82.1-173.8 171.0 -4.4 -6.9 -26.8 57 57 A L - 0 0 18 -2,-0.3 2,-0.7 -23,-0.1 -3,-0.1 -0.785 39.0-133.7 -85.5 140.6 -2.5 -4.9 -24.2 58 58 A N > - 0 0 25 -2,-0.4 4,-2.3 1,-0.2 5,-0.1 -0.842 15.3-167.6 -96.3 110.6 -3.8 -1.4 -23.6 59 59 A D H > S+ 0 0 86 -2,-0.7 4,-2.5 2,-0.2 5,-0.2 0.782 86.6 59.1 -73.3 -26.9 -0.9 1.1 -23.6 60 60 A E H > S+ 0 0 153 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.961 110.6 43.2 -61.9 -51.5 -3.0 3.9 -22.1 61 61 A W H > S+ 0 0 28 1,-0.2 4,-0.7 2,-0.2 3,-0.2 0.907 115.1 48.8 -59.2 -44.8 -3.7 1.6 -19.1 62 62 A L H >< S+ 0 0 0 -4,-2.3 3,-0.7 1,-0.2 -2,-0.2 0.905 112.1 46.5 -62.2 -41.7 -0.1 0.4 -18.8 63 63 A M H 3< S+ 0 0 95 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.672 112.1 52.4 -79.5 -17.2 1.5 3.9 -19.0 64 64 A A H 3< S+ 0 0 51 -4,-1.2 -1,-0.2 -3,-0.2 -2,-0.2 0.544 89.3 113.8 -83.6 -14.7 -1.1 5.2 -16.4 65 65 A A << - 0 0 7 -3,-0.7 -57,-0.2 -4,-0.7 3,-0.1 -0.249 51.0-165.9 -69.9 144.3 -0.3 2.4 -13.9 66 66 A D S S+ 0 0 83 -59,-3.4 24,-0.7 1,-0.3 2,-0.3 0.690 88.5 13.8 -86.6 -28.2 1.4 2.9 -10.5 67 67 A L E -ae 8 90A 0 -60,-1.8 -58,-2.4 22,-0.1 2,-0.5 -0.988 66.7-156.4-150.8 135.0 2.0 -0.9 -10.5 68 68 A I E -ae 9 91A 0 22,-2.9 24,-2.6 -2,-0.3 2,-0.6 -0.959 5.6-160.0-113.1 131.0 1.8 -3.6 -13.1 69 69 A V E -ae 10 92A 2 -60,-2.9 -58,-3.0 -2,-0.5 2,-0.6 -0.917 15.6-159.6-112.8 102.9 1.2 -7.2 -12.0 70 70 A A E -a 11 0A 2 22,-2.9 24,-0.3 -2,-0.6 -58,-0.2 -0.755 13.6-130.2 -95.2 124.6 2.4 -9.4 -14.8 71 71 A S > - 0 0 22 -60,-3.0 3,-1.8 -2,-0.6 -58,-0.1 -0.292 26.6-118.1 -56.7 144.6 1.2 -13.0 -15.1 72 72 A P T 3 S+ 0 0 10 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.730 110.2 73.0 -61.8 -16.4 4.1 -15.4 -15.6 73 73 A G T 3 S+ 0 0 21 2,-0.1 2,-0.4 88,-0.0 -61,-0.1 0.557 87.3 69.5 -75.9 -11.0 2.5 -16.3 -19.0 74 74 A I S < S- 0 0 22 -3,-1.8 2,-0.2 -63,-0.2 -63,-0.1 -0.924 87.1-118.5-108.3 136.3 3.5 -12.9 -20.6 75 75 A A > - 0 0 26 -2,-0.4 3,-2.0 1,-0.2 6,-0.2 -0.500 3.9-141.6 -73.7 133.4 7.1 -12.0 -21.4 76 76 A L T 3 S+ 0 0 51 1,-0.3 9,-0.2 -2,-0.2 -1,-0.2 0.760 106.2 66.3 -56.1 -27.7 8.7 -9.1 -19.6 77 77 A A T 3 + 0 0 76 109,-0.2 -1,-0.3 4,-0.1 -2,-0.1 0.536 69.9 122.4 -70.0 -11.5 10.3 -8.7 -23.1 78 78 A H S X> S- 0 0 59 -3,-2.0 4,-2.9 1,-0.1 3,-0.5 -0.344 74.7-122.7 -49.5 131.3 6.8 -7.9 -24.6 79 79 A P H 3> S+ 0 0 100 0, 0.0 4,-2.1 0, 0.0 -1,-0.1 0.833 109.5 51.0 -55.8 -34.5 7.4 -4.4 -26.2 80 80 A S H 3> S+ 0 0 19 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.880 114.5 43.2 -67.7 -38.4 4.5 -2.8 -24.1 81 81 A L H <> S+ 0 0 0 -3,-0.5 4,-2.6 -6,-0.2 -1,-0.2 0.871 112.0 53.7 -74.6 -40.0 6.0 -4.1 -20.8 82 82 A S H X S+ 0 0 52 -4,-2.9 4,-2.7 2,-0.2 -2,-0.2 0.918 109.3 49.5 -56.4 -45.4 9.5 -3.2 -21.9 83 83 A A H X S+ 0 0 44 -4,-2.1 4,-1.8 -5,-0.2 -2,-0.2 0.892 110.1 49.4 -59.6 -46.1 8.2 0.4 -22.5 84 84 A A H <>S+ 0 0 0 -4,-1.8 5,-2.4 2,-0.2 4,-0.2 0.924 111.3 50.7 -62.1 -43.7 6.5 0.6 -19.1 85 85 A A H ><5S+ 0 0 51 -4,-2.6 3,-2.4 1,-0.2 -2,-0.2 0.949 107.4 52.6 -59.8 -47.3 9.7 -0.7 -17.5 86 86 A D H 3<5S+ 0 0 139 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.836 105.5 56.5 -55.3 -34.7 11.8 1.9 -19.4 87 87 A A T 3<5S- 0 0 60 -4,-1.8 -1,-0.3 -3,-0.1 -2,-0.2 0.453 120.6-111.2 -74.7 -3.8 9.3 4.5 -17.9 88 88 A G T < 5 + 0 0 66 -3,-2.4 2,-0.4 1,-0.3 -3,-0.2 0.701 63.2 155.9 79.0 21.0 10.2 3.3 -14.4 89 89 A I < - 0 0 26 -5,-2.4 -1,-0.3 -6,-0.1 2,-0.2 -0.712 48.7-113.0 -83.1 130.8 6.7 1.8 -13.8 90 90 A E E -e 67 0A 81 -24,-0.7 -22,-2.9 -2,-0.4 2,-0.5 -0.429 33.2-167.5 -68.1 128.7 7.0 -0.9 -11.2 91 91 A I E +e 68 0A 37 -2,-0.2 2,-0.2 -24,-0.2 -22,-0.2 -0.981 16.5 155.5-122.7 125.7 6.4 -4.4 -12.5 92 92 A V E -e 69 0A 4 -24,-2.6 -22,-2.9 -2,-0.5 2,-0.2 -0.816 26.9-136.1-134.1 176.7 5.8 -7.4 -10.1 93 93 A G > - 0 0 0 72,-0.9 4,-1.9 -24,-0.2 3,-0.3 -0.720 40.6 -86.7-127.1-177.0 4.1 -10.8 -10.3 94 94 A D H > S+ 0 0 3 -24,-0.3 4,-2.1 1,-0.2 5,-0.1 0.837 125.4 55.0 -60.5 -36.8 1.9 -12.8 -7.9 95 95 A I H > S+ 0 0 0 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.866 105.7 52.4 -66.0 -39.8 4.9 -14.3 -6.1 96 96 A E H > S+ 0 0 0 -3,-0.3 4,-1.9 2,-0.2 -2,-0.2 0.940 111.0 47.5 -57.7 -46.7 6.3 -10.8 -5.3 97 97 A L H X S+ 0 0 0 -4,-1.9 4,-0.5 1,-0.2 -2,-0.2 0.890 112.3 49.6 -61.6 -42.5 3.0 -9.8 -3.9 98 98 A F H >X S+ 0 0 0 -4,-2.1 4,-2.9 1,-0.2 3,-1.6 0.945 109.1 51.6 -61.2 -49.1 2.9 -13.0 -1.8 99 99 A C H 3< S+ 0 0 17 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.826 104.7 56.5 -61.7 -36.0 6.4 -12.6 -0.4 100 100 A R H 3< S+ 0 0 56 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.658 119.7 31.6 -68.9 -17.9 5.7 -9.0 0.7 101 101 A E H << S+ 0 0 51 -3,-1.6 -2,-0.2 -4,-0.5 -1,-0.2 0.700 89.1 113.8-109.3 -30.3 2.8 -10.3 2.8 102 102 A A < - 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