==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-OCT-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 09-AUG-13 4C13 . COMPND 2 MOLECULE: UDP-N-ACETYLMURAMOYL-L-ALANYL-D-GLUTAMATE--L-LYSI . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR K.M.RUANE,D.I.ROPER,V.FULOP,H.BARRETEAU,A.BONIFACE,S.DEMENTI . 490 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20435.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 342 69.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 65 13.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 41 8.4 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 . 5 1.0 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 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 57 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 122 24.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.2 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 2 2 0 2 1 0 2 1 3 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 3 3 4 0 1 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 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 1 1 0 0 0 0 1 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 M 0 0 88 0, 0.0 22,-5.6 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0-173.0 -13.3 -25.2 17.6 2 2 A D B >> -A 22 0A 50 20,-0.3 4,-1.6 1,-0.1 3,-0.7 -0.687 360.0-123.6-104.5 156.0 -11.8 -24.2 20.9 3 3 A A H 3> S+ 0 0 0 18,-2.7 4,-2.8 -2,-0.3 5,-0.2 0.827 107.2 68.3 -60.1 -29.9 -10.7 -20.7 22.0 4 4 A S H 3> S+ 0 0 46 15,-1.6 4,-0.8 17,-0.3 -1,-0.2 0.907 102.7 40.7 -54.4 -53.0 -7.3 -22.2 22.7 5 5 A T H <4 S+ 0 0 65 -3,-0.7 3,-0.4 1,-0.2 4,-0.3 0.846 113.7 54.7 -70.0 -37.3 -6.4 -22.8 19.1 6 6 A L H >< S+ 0 0 1 -4,-1.6 3,-1.4 1,-0.2 -2,-0.2 0.923 108.5 47.8 -61.2 -44.8 -7.9 -19.5 18.0 7 7 A F H >< S+ 0 0 1 -4,-2.8 3,-1.7 1,-0.3 -1,-0.2 0.571 89.1 78.9 -84.8 -5.3 -5.8 -17.4 20.4 8 8 A K T 3< S+ 0 0 151 -4,-0.8 -1,-0.3 -3,-0.4 -2,-0.2 0.716 87.3 66.1 -63.3 -20.1 -2.5 -19.1 19.5 9 9 A K T < S+ 0 0 97 -3,-1.4 2,-0.5 -4,-0.3 -1,-0.3 0.481 90.7 72.0 -78.7 -0.7 -2.8 -16.8 16.5 10 10 A V < - 0 0 10 -3,-1.7 3,-0.1 1,-0.1 -1,-0.0 -0.969 58.5-174.4-120.2 120.0 -2.5 -13.7 18.9 11 11 A K S S+ 0 0 202 -2,-0.5 2,-0.7 1,-0.2 -1,-0.1 0.857 74.4 52.0 -85.7 -38.8 1.1 -13.1 20.3 12 12 A V S S+ 0 0 105 2,-0.0 2,-0.3 0, 0.0 -1,-0.2 -0.894 76.6 125.5-103.1 110.1 0.3 -10.2 22.7 13 13 A K - 0 0 73 -2,-0.7 2,-0.6 68,-0.1 68,-0.2 -0.981 49.8-143.3-157.6 146.2 -2.6 -10.9 24.9 14 14 A R E -B 80 0B 132 66,-1.9 66,-3.0 -2,-0.3 2,-0.6 -0.969 26.8-156.5-111.5 112.2 -3.5 -11.0 28.6 15 15 A V E -B 79 0B 51 -2,-0.6 2,-0.7 64,-0.2 64,-0.2 -0.785 10.5-170.8 -96.6 119.1 -5.8 -14.0 29.2 16 16 A L E -B 78 0B 40 62,-3.4 62,-2.4 -2,-0.6 2,-0.2 -0.892 62.5 -4.7-113.0 92.8 -8.1 -13.8 32.3 17 17 A G S S- 0 0 48 -2,-0.7 2,-0.1 60,-0.2 58,-0.1 -0.548 100.8 -32.3 116.5-175.5 -9.7 -17.3 32.6 18 18 A S - 0 0 74 -2,-0.2 59,-0.1 1,-0.1 3,-0.1 -0.415 29.3-167.9 -79.8 148.9 -9.8 -20.5 30.7 19 19 A L + 0 0 29 -2,-0.1 -15,-1.6 1,-0.1 -14,-0.2 0.114 63.9 105.3-116.0 17.8 -9.6 -20.9 26.9 20 20 A E + 0 0 73 -17,-0.2 -1,-0.1 -18,-0.1 -2,-0.0 0.662 56.8 111.4 -65.3 -12.6 -10.7 -24.6 27.0 21 21 A Q S S- 0 0 42 -3,-0.1 -18,-2.7 -19,-0.1 -17,-0.3 -0.176 72.7-111.0 -74.7 152.5 -14.2 -23.6 25.7 22 22 A Q B -A 2 0A 128 -20,-0.2 2,-0.5 -19,-0.1 -20,-0.3 -0.603 30.9-162.3 -79.4 136.9 -15.7 -24.4 22.3 23 23 A I + 0 0 1 -22,-5.6 14,-0.2 -2,-0.3 3,-0.1 -0.979 27.4 155.0-126.3 128.5 -16.2 -21.4 19.9 24 24 A D + 0 0 99 12,-2.3 2,-0.3 -2,-0.5 13,-0.2 0.505 65.1 41.4-121.7 -6.4 -18.5 -21.4 16.9 25 25 A D E -c 37 0B 13 11,-1.8 13,-1.9 9,-0.1 2,-0.4 -0.966 53.3-164.7-143.0 146.8 -19.3 -17.7 16.5 26 26 A I E +c 38 0B 0 -2,-0.3 2,-0.3 11,-0.3 13,-0.2 -0.991 16.3 173.7-131.0 150.4 -17.6 -14.3 16.6 27 27 A T E -c 39 0B 5 11,-2.6 13,-2.9 -2,-0.4 -2,-0.0 -0.979 36.4-164.2-156.2 142.8 -19.2 -10.9 16.8 28 28 A T S S+ 0 0 23 -2,-0.3 2,-0.6 11,-0.2 14,-0.1 0.246 83.4 80.9-101.6 9.7 -18.5 -7.2 17.2 29 29 A D > - 0 0 50 1,-0.1 3,-1.7 12,-0.1 4,-0.2 -0.969 67.1-157.9-118.0 113.4 -22.2 -6.6 18.0 30 30 A S G > S+ 0 0 10 -2,-0.6 3,-1.8 1,-0.3 -1,-0.1 0.807 87.1 72.3 -58.6 -32.8 -23.1 -7.4 21.6 31 31 A R G 3 S+ 0 0 198 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.602 103.7 40.2 -64.0 -9.4 -26.7 -7.9 20.7 32 32 A T G < S+ 0 0 66 -3,-1.7 2,-0.3 2,-0.0 -1,-0.3 0.329 87.5 116.8-119.6 6.0 -25.9 -11.2 18.9 33 33 A A < + 0 0 2 -3,-1.8 28,-0.3 -4,-0.2 2,-0.2 -0.599 34.8 144.3 -76.6 134.8 -23.3 -12.6 21.4 34 34 A R > - 0 0 97 -2,-0.3 3,-3.2 26,-0.2 28,-0.3 -0.875 56.1 -39.1-149.8-172.4 -24.2 -15.9 23.2 35 35 A E T 3 S+ 0 0 145 24,-0.7 26,-0.2 1,-0.3 3,-0.1 -0.340 131.1 24.2 -53.9 130.7 -22.7 -19.1 24.5 36 36 A G T 3 S+ 0 0 10 1,-0.3 -12,-2.3 24,-0.3 -11,-1.8 0.220 102.8 111.8 91.3 -12.3 -20.1 -20.2 21.9 37 37 A S E < -c 25 0B 0 -3,-3.2 2,-0.6 -13,-0.2 26,-0.4 -0.639 61.0-141.8 -84.3 147.2 -19.6 -16.6 20.6 38 38 A I E -c 26 0B 1 -13,-1.9 -11,-2.6 -2,-0.2 2,-0.6 -0.956 19.2-153.2 -95.7 125.0 -16.5 -14.4 21.0 39 39 A F E -cd 27 64B 0 24,-2.6 26,-2.7 -2,-0.6 2,-0.6 -0.906 6.1-160.8 -95.5 124.1 -17.6 -10.9 21.7 40 40 A V E - d 0 65B 0 -13,-2.9 26,-0.2 -2,-0.6 2,-0.2 -0.905 8.8-150.2-108.0 116.8 -15.1 -8.3 20.5 41 41 A A + 0 0 0 24,-2.7 2,-0.3 -2,-0.6 43,-0.1 -0.499 22.1 166.4 -80.8 156.0 -15.5 -4.8 22.0 42 42 A S - 0 0 21 -2,-0.2 7,-2.1 -14,-0.1 2,-0.6 -0.980 39.6-106.6-161.0 164.8 -14.6 -1.6 20.3 43 43 A V B -F 48 0C 93 -2,-0.3 5,-0.2 5,-0.2 2,-0.1 -0.913 42.3-176.4-104.2 117.1 -14.9 2.1 20.4 44 44 A G - 0 0 43 3,-2.9 0, 0.0 -2,-0.6 0, 0.0 -0.265 42.4 -96.6 -98.7-173.8 -17.3 3.3 17.6 45 45 A Y S S+ 0 0 192 -2,-0.1 3,-0.1 1,-0.1 -1,-0.0 0.704 122.9 28.1 -74.2 -24.3 -18.3 6.8 16.5 46 46 A T S S+ 0 0 138 1,-0.4 2,-0.3 0, 0.0 -1,-0.1 0.861 128.2 4.6-101.4 -59.3 -21.4 6.6 18.5 47 47 A V - 0 0 83 -5,-0.0 -3,-2.9 3,-0.0 2,-0.7 -0.839 59.0-122.0-129.6 163.1 -20.8 4.2 21.5 48 48 A D B > -F 43 0C 42 -2,-0.3 3,-1.7 -5,-0.2 -5,-0.2 -0.925 22.6-157.2-103.0 105.2 -18.0 2.2 23.2 49 49 A S G > S+ 0 0 13 -7,-2.1 3,-1.8 -2,-0.7 -6,-0.1 0.489 79.2 88.5 -70.7 -6.8 -19.2 -1.4 23.2 50 50 A H G > S+ 0 0 8 -8,-0.4 3,-2.2 1,-0.2 -1,-0.3 0.934 80.3 69.6 -48.2 -41.8 -17.0 -2.4 26.1 51 51 A K G < S+ 0 0 158 -3,-1.7 3,-0.3 1,-0.3 -1,-0.2 0.594 91.9 55.7 -50.0 -18.5 -20.1 -1.2 28.0 52 52 A F G <> S+ 0 0 66 -3,-1.8 4,-2.0 1,-0.2 -1,-0.3 0.222 71.5 104.4-103.8 10.4 -22.2 -4.2 26.9 53 53 A C H <> S+ 0 0 3 -3,-2.2 4,-1.7 1,-0.2 -1,-0.2 0.912 80.1 53.6 -57.9 -39.6 -19.8 -6.8 28.2 54 54 A Q H > S+ 0 0 52 -3,-0.3 4,-2.6 -4,-0.2 -1,-0.2 0.832 106.5 54.4 -65.2 -31.5 -22.2 -7.5 31.1 55 55 A N H > S+ 0 0 67 -3,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.908 106.5 48.7 -65.2 -45.6 -25.0 -8.0 28.5 56 56 A V H <>S+ 0 0 0 -4,-2.0 5,-2.9 2,-0.2 -2,-0.2 0.845 111.9 50.3 -67.6 -29.0 -23.2 -10.7 26.6 57 57 A A H ><5S+ 0 0 20 -4,-1.7 3,-2.2 3,-0.2 -2,-0.2 0.966 109.6 50.4 -69.1 -51.9 -22.4 -12.4 29.9 58 58 A D H 3<5S+ 0 0 136 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.885 109.6 53.1 -46.9 -40.4 -26.1 -12.2 30.7 59 59 A Q T 3<5S- 0 0 86 -4,-2.4 -24,-0.7 -5,-0.1 -1,-0.3 0.473 127.4 -97.2 -83.0 -0.2 -26.8 -13.7 27.3 60 60 A G T < 5S+ 0 0 22 -3,-2.2 -24,-0.3 1,-0.3 2,-0.2 0.324 73.2 144.3 109.4 -10.5 -24.4 -16.7 27.9 61 61 A C < - 0 0 1 -5,-2.9 -1,-0.3 -28,-0.3 -26,-0.2 -0.496 25.4-174.6 -68.5 128.7 -21.2 -15.5 26.1 62 62 A K + 0 0 74 -25,-0.4 15,-2.5 -28,-0.3 2,-0.3 0.155 62.4 57.4-109.6 15.6 -18.2 -16.7 28.0 63 63 A L E + e 0 77B 0 -26,-0.4 -24,-2.6 13,-0.2 2,-0.4 -0.871 53.8 174.8-153.7 117.7 -15.4 -14.9 26.1 64 64 A V E -de 39 78B 0 13,-2.2 15,-2.4 -2,-0.3 2,-0.5 -0.921 21.1-147.0-119.5 143.1 -14.8 -11.3 25.4 65 65 A V E +de 40 79B 0 -26,-2.7 -24,-2.7 -2,-0.4 2,-0.3 -0.973 34.1 168.0-104.7 123.3 -11.9 -9.6 23.6 66 66 A V E - e 0 80B 0 13,-1.7 15,-2.6 -2,-0.5 3,-0.1 -0.832 46.9-133.4-133.0 164.4 -11.3 -6.1 25.1 67 67 A N S S+ 0 0 76 1,-0.3 2,-0.3 -2,-0.3 13,-0.1 0.519 98.7 23.0 -96.1 -2.5 -8.7 -3.4 25.1 68 68 A K S S- 0 0 144 11,-0.1 -1,-0.3 -18,-0.0 11,-0.1 -0.950 98.9 -89.0-156.7 137.3 -8.9 -3.1 29.0 69 69 A E - 0 0 98 -2,-0.3 2,-0.2 -3,-0.1 -2,-0.0 -0.224 50.5-153.1 -43.3 130.0 -10.0 -5.6 31.7 70 70 A Q - 0 0 48 -17,-0.0 2,-0.9 -4,-0.0 -1,-0.1 -0.697 23.9 -95.8-106.6 164.8 -13.8 -5.2 32.3 71 71 A S + 0 0 116 -2,-0.2 -17,-0.1 0, 0.0 -2,-0.0 -0.727 67.4 140.2 -76.4 107.2 -16.1 -5.8 35.2 72 72 A L - 0 0 30 -2,-0.9 -18,-0.1 4,-0.1 6,-0.1 -0.957 57.0 -79.7-148.1 158.9 -17.5 -9.2 34.6 73 73 A P > - 0 0 67 0, 0.0 3,-1.6 0, 0.0 -1,-0.0 -0.274 47.1-113.0 -58.9 152.8 -18.4 -12.5 36.3 74 74 A A T 3 S+ 0 0 105 1,-0.3 -2,-0.0 3,-0.0 0, 0.0 0.824 112.0 60.3 -59.4 -36.6 -15.5 -14.7 37.1 75 75 A N T 3 S+ 0 0 100 -58,-0.1 2,-0.7 2,-0.1 -1,-0.3 0.425 82.7 91.5 -80.1 0.3 -16.6 -17.4 34.7 76 76 A V S < S- 0 0 8 -3,-1.6 2,-0.3 -13,-0.0 -13,-0.2 -0.884 76.6-136.4 -90.8 118.0 -16.4 -15.1 31.6 77 77 A T E - e 0 63B 5 -15,-2.5 -13,-2.2 -2,-0.7 2,-0.4 -0.546 18.2-160.4 -69.4 134.5 -12.9 -15.4 30.0 78 78 A Q E -Be 16 64B 12 -62,-2.4 -62,-3.4 -2,-0.3 2,-0.6 -0.964 9.5-163.9-115.0 137.4 -11.4 -12.0 29.0 79 79 A V E -Be 15 65B 0 -15,-2.4 -13,-1.7 -2,-0.4 2,-0.5 -0.949 13.8-155.4-116.0 111.4 -8.6 -11.7 26.4 80 80 A V E +Be 14 66B 24 -66,-3.0 -66,-1.9 -2,-0.6 -13,-0.2 -0.755 21.5 168.1 -93.0 123.7 -7.0 -8.2 26.7 81 81 A V - 0 0 4 -15,-2.6 3,-0.3 -2,-0.5 -68,-0.1 -0.892 43.2-123.1-132.0 158.1 -5.3 -7.0 23.5 82 82 A P S S+ 0 0 109 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.834 105.5 28.8 -73.5 -27.9 -3.9 -3.7 22.3 83 83 A D > - 0 0 55 1,-0.1 4,-1.8 -17,-0.1 5,-0.1 -0.888 66.6-175.6-137.8 98.9 -6.1 -3.6 19.1 84 84 A T H > S+ 0 0 11 -2,-0.4 4,-2.5 -3,-0.3 -1,-0.1 0.895 83.0 48.2 -69.0 -42.9 -9.4 -5.4 19.4 85 85 A L H > S+ 0 0 54 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.858 108.6 54.3 -69.6 -32.3 -10.6 -5.0 15.8 86 86 A R H > S+ 0 0 128 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.928 112.0 45.3 -59.2 -45.8 -7.3 -6.2 14.4 87 87 A V H X S+ 0 0 12 -4,-1.8 4,-3.2 1,-0.2 5,-0.3 0.891 107.1 60.3 -66.7 -39.2 -7.7 -9.3 16.6 88 88 A A H X S+ 0 0 0 -4,-2.5 4,-2.9 2,-0.2 -1,-0.2 0.911 106.1 46.5 -51.3 -47.9 -11.4 -9.6 15.5 89 89 A S H X S+ 0 0 4 -4,-1.9 4,-2.4 2,-0.2 5,-0.3 0.904 113.5 48.9 -68.7 -40.2 -10.3 -10.0 11.8 90 90 A I H X S+ 0 0 66 -4,-1.8 4,-1.8 2,-0.2 -2,-0.2 0.940 115.0 44.4 -59.6 -47.2 -7.6 -12.5 12.7 91 91 A L H X S+ 0 0 1 -4,-3.2 4,-3.2 2,-0.2 5,-0.2 0.928 113.7 51.6 -66.5 -41.4 -10.1 -14.5 14.9 92 92 A A H X S+ 0 0 0 -4,-2.9 4,-2.3 -5,-0.3 -2,-0.2 0.952 111.2 43.3 -62.7 -52.3 -12.8 -14.3 12.2 93 93 A H H <>S+ 0 0 8 -4,-2.4 5,-4.0 1,-0.2 -1,-0.2 0.872 116.8 50.3 -64.4 -33.1 -10.8 -15.5 9.2 94 94 A T H ><5S+ 0 0 13 -4,-1.8 3,-1.6 -5,-0.3 -2,-0.2 0.955 110.0 47.7 -65.3 -53.3 -9.3 -18.3 11.4 95 95 A L H 3<5S+ 0 0 24 -4,-3.2 -2,-0.2 1,-0.3 -1,-0.2 0.883 115.2 45.9 -55.3 -39.9 -12.7 -19.5 12.8 96 96 A Y T 3<5S- 0 0 32 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.137 117.1-110.5 -99.3 19.3 -14.2 -19.6 9.3 97 97 A D T < 5 - 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