==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 14-JUL-04 1U10 . COMPND 2 MOLECULE: PENICILLIN-INSENSITIVE MUREIN ENDOPEPTIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR M.MARCYJANIAK,S.G.ODINTSOV,I.SABALA,M.BOCHTLER . 1434 13 18 12 6 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 63235.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 833 58.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 62 4.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 156 10.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 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 . 1 0.1 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 . 88 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 160 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 281 19.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 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 10 2 0 5 0 2 5 5 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 7 0 12 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 . 15 6 0 6 12 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 9 0 0 6 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 20 A A 0 0 103 0, 0.0 5,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 -32.8 1.4 -7.4 -60.2 2 21 A T - 0 0 59 84,-0.1 3,-0.4 1,-0.1 4,-0.4 -0.247 360.0-107.3 -66.7 167.0 4.5 -6.1 -62.0 3 22 A P S >> S+ 0 0 68 0, 0.0 3,-3.3 0, 0.0 4,-1.9 0.963 116.9 64.7 -63.5 -44.9 7.2 -8.8 -62.5 4 23 A W T 34 S+ 0 0 21 1,-0.3 79,-0.3 2,-0.2 80,-0.1 0.812 100.8 52.3 -43.5 -38.3 9.4 -7.2 -59.9 5 24 A Q T 34 S+ 0 0 82 -3,-0.4 -1,-0.3 1,-0.2 80,-0.0 0.590 111.6 44.9 -81.0 -9.2 6.8 -8.0 -57.3 6 25 A K T <4 S+ 0 0 144 -3,-3.3 -2,-0.2 -4,-0.4 -1,-0.2 0.848 83.2 101.6-100.1 -44.4 6.6 -11.7 -58.2 7 26 A I < - 0 0 53 -4,-1.9 76,-0.1 1,-0.1 0, 0.0 0.030 46.6-173.2 -38.2 146.0 10.2 -12.7 -58.6 8 27 A T + 0 0 84 1,-0.2 -1,-0.1 73,-0.1 -4,-0.0 0.564 61.1 58.4-123.7 -15.2 11.3 -14.6 -55.5 9 28 A Q S S- 0 0 137 3,-0.0 -1,-0.2 74,-0.0 2,-0.0 -0.939 84.4-114.1-121.0 139.1 15.0 -15.1 -56.1 10 29 A P - 0 0 20 0, 0.0 73,-0.2 0, 0.0 17,-0.1 -0.395 42.9 -99.3 -67.2 150.0 17.7 -12.4 -56.7 11 30 A V - 0 0 40 15,-0.4 17,-2.0 71,-0.3 18,-0.2 -0.598 44.5-120.7 -72.8 119.6 19.2 -12.5 -60.2 12 31 A P + 0 0 119 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.292 66.3 72.2 -63.8 143.7 22.5 -14.3 -59.9 13 32 A G S S- 0 0 57 16,-0.1 2,-0.1 14,-0.1 3,-0.1 -0.834 89.1 -28.2 141.8-179.5 25.7 -12.5 -60.9 14 33 A S S S- 0 0 101 -2,-0.2 13,-0.1 1,-0.1 15,-0.1 -0.446 79.4 -94.5 -64.8 137.9 28.1 -9.8 -59.7 15 34 A A + 0 0 19 13,-0.2 2,-0.3 -2,-0.1 13,-0.3 -0.303 53.3 171.0 -58.4 126.9 26.2 -7.2 -57.6 16 35 A Q E -A 27 0A 54 11,-3.4 11,-2.6 -2,-0.1 2,-0.5 -0.915 25.3-154.4-146.0 114.7 25.0 -4.2 -59.7 17 36 A S E -A 26 0A 0 -2,-0.3 2,-0.5 9,-0.2 184,-0.3 -0.760 23.9-163.5 -84.3 130.7 22.7 -1.4 -58.8 18 37 A I E -A 25 0A 11 7,-3.0 7,-2.6 -2,-0.5 2,-0.3 -0.968 45.6 -8.6-127.3 124.0 21.1 -0.1 -62.0 19 38 A G E S-Ab 24 202A 3 182,-2.6 184,-2.3 -2,-0.5 5,-0.3 -0.693 97.5 -47.3 96.3-153.0 19.3 3.2 -62.5 20 39 A S E > -A 23 0A 36 3,-1.8 3,-2.7 -2,-0.3 184,-0.1 -0.784 57.2 -93.2-119.0 165.0 18.4 5.5 -59.6 21 40 A F T 3 S+ 0 0 5 182,-0.5 72,-2.0 1,-0.3 73,-0.2 0.752 126.0 38.6 -45.5 -32.9 16.8 5.0 -56.2 22 41 A S T 3 S+ 0 0 67 1,-0.2 -1,-0.3 69,-0.1 64,-0.1 0.279 127.7 27.9-106.4 10.6 13.3 5.8 -57.6 23 42 A N E < S+A 20 0A 69 -3,-2.7 -3,-1.8 2,-0.1 2,-0.3 -0.409 98.7 59.5-172.3 87.9 13.6 4.1 -61.0 24 43 A G E -A 19 0A 0 -5,-0.3 61,-0.4 -3,-0.2 2,-0.3 -0.949 55.4-126.9 179.2-163.0 15.9 1.1 -61.5 25 44 A a E -A 18 0A 0 -7,-2.6 -7,-3.0 -2,-0.3 2,-0.3 -0.858 17.9-117.2-154.7-172.9 16.6 -2.4 -60.3 26 45 A I E -A 17 0A 1 57,-3.1 2,-0.4 -2,-0.3 -15,-0.4 -0.985 9.4-155.3-147.8 134.7 19.5 -4.6 -59.1 27 46 A V E S+A 16 0A 29 -11,-2.6 -11,-3.4 -2,-0.3 -14,-0.1 -0.867 82.1 18.0-105.3 136.4 21.4 -7.6 -60.3 28 47 A G S S- 0 0 12 -17,-2.0 -1,-0.2 -2,-0.4 -13,-0.2 0.820 82.5-174.6 76.5 31.8 23.1 -9.9 -57.9 29 48 A A - 0 0 12 -3,-0.4 2,-0.3 53,-0.4 23,-0.2 -0.219 16.1-132.6 -60.8 149.4 21.3 -8.7 -54.8 30 49 A D E -C 51 0B 67 21,-3.9 21,-2.2 65,-0.1 2,-0.5 -0.707 13.3-125.2-102.3 155.0 22.4 -10.0 -51.5 31 50 A T E -C 50 0B 54 -2,-0.3 19,-0.2 19,-0.2 21,-0.0 -0.857 17.1-127.6-104.0 130.8 20.0 -11.4 -48.8 32 51 A L - 0 0 0 17,-2.2 2,-0.2 -2,-0.5 17,-0.1 -0.612 36.2-113.0 -73.7 127.5 20.1 -10.0 -45.2 33 52 A P - 0 0 59 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 -0.458 18.7-144.5 -64.3 132.5 20.5 -13.0 -43.0 34 53 A I S S+ 0 0 67 -2,-0.2 2,-0.5 6,-0.0 7,-0.3 0.932 83.4 64.1 -60.4 -50.7 17.3 -13.5 -40.9 35 54 A Q + 0 0 151 5,-0.1 2,-0.3 2,-0.0 5,-0.1 -0.682 65.5 146.1 -83.6 125.5 19.1 -14.7 -37.8 36 55 A S - 0 0 25 -2,-0.5 24,-0.0 3,-0.4 -2,-0.0 -0.984 48.7-137.4-154.4 150.2 21.4 -12.1 -36.1 37 56 A E S S+ 0 0 146 -2,-0.3 3,-0.1 1,-0.1 -1,-0.0 0.567 104.9 38.8 -88.3 -5.6 22.5 -11.3 -32.6 38 57 A H S S+ 0 0 58 1,-0.2 36,-2.1 35,-0.1 2,-0.3 0.605 119.7 24.6-115.9 -18.2 22.2 -7.5 -33.2 39 58 A Y E -d 74 0C 5 34,-0.2 -3,-0.4 -5,-0.1 2,-0.3 -0.953 56.8-151.4-145.0 163.2 19.1 -7.0 -35.4 40 59 A Q E -d 75 0C 11 34,-2.3 36,-2.9 -2,-0.3 2,-0.6 -0.885 23.0-120.1-130.2 161.7 15.8 -8.7 -36.3 41 60 A V E -d 76 0C 7 -2,-0.3 3,-0.4 -7,-0.3 36,-0.2 -0.918 19.3-149.1-116.2 120.3 13.8 -8.5 -39.5 42 61 A X S S+ 0 0 10 34,-2.6 73,-0.2 -2,-0.6 72,-0.1 -0.459 72.0 4.6 -83.7 152.6 10.3 -7.2 -39.7 43 62 A R > + 0 0 108 71,-3.6 3,-1.9 -2,-0.1 5,-0.4 0.833 62.8 170.0 42.9 55.0 7.7 -8.4 -42.2 44 63 A T G > + 0 0 43 -3,-0.4 3,-1.7 1,-0.3 5,-0.2 0.737 68.4 76.1 -63.1 -21.2 9.7 -11.2 -43.8 45 64 A D G 3 S+ 0 0 96 1,-0.3 -1,-0.3 2,-0.1 -2,-0.1 0.715 87.0 59.5 -65.2 -17.4 6.5 -12.2 -45.6 46 65 A Q G < S- 0 0 45 -3,-1.9 -1,-0.3 35,-0.0 -2,-0.2 0.580 101.2-136.2 -84.6 -9.6 6.8 -9.3 -48.0 47 66 A R < + 0 0 76 -3,-1.7 -3,-0.1 -4,-0.2 -2,-0.1 0.943 61.4 133.0 52.9 52.4 10.2 -10.6 -49.1 48 67 A R + 0 0 77 -5,-0.4 31,-2.1 33,-0.1 32,-0.6 -0.125 30.1 103.1-121.6 34.4 11.8 -7.2 -49.0 49 68 A Y B +i 80 0D 49 30,-0.2 -17,-2.2 -5,-0.2 2,-0.3 -0.239 58.0 105.3-110.9 44.5 15.0 -8.0 -47.2 50 69 A F E +C 31 0B 7 30,-1.8 30,-0.4 -19,-0.2 2,-0.3 -0.850 36.2 124.7-122.7 155.5 17.2 -7.9 -50.3 51 70 A G E -C 30 0B 1 -21,-2.2 -21,-3.9 -2,-0.3 44,-0.1 -0.983 57.3 -41.4 173.9 179.4 19.7 -5.4 -51.5 52 71 A H >> - 0 0 7 43,-2.3 4,-1.8 -2,-0.3 3,-1.6 -0.331 56.6-113.0 -63.3 146.2 23.2 -4.6 -52.6 53 72 A P H 3> S+ 0 0 37 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.836 118.2 60.1 -48.2 -37.9 26.1 -6.2 -50.5 54 73 A D H 3> S+ 0 0 47 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.824 103.2 49.1 -60.4 -36.4 26.9 -2.7 -49.3 55 74 A L H <> S+ 0 0 0 -3,-1.6 4,-2.5 40,-0.4 -1,-0.2 0.920 111.8 48.7 -69.8 -46.0 23.5 -2.2 -47.7 56 75 A V H X S+ 0 0 2 -4,-1.8 4,-1.4 1,-0.2 -2,-0.2 0.892 112.5 48.1 -61.3 -40.4 23.7 -5.6 -46.0 57 76 A X H X S+ 0 0 100 -4,-2.5 4,-2.3 -5,-0.2 -1,-0.2 0.850 110.4 52.6 -69.2 -34.0 27.2 -4.8 -44.7 58 77 A F H X S+ 0 0 0 -4,-1.8 4,-2.9 2,-0.2 5,-0.2 0.922 108.1 49.8 -63.6 -48.1 26.0 -1.4 -43.5 59 78 A I H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.825 114.1 46.4 -60.0 -33.4 23.1 -2.9 -41.6 60 79 A Q H X S+ 0 0 76 -4,-1.4 4,-1.9 -5,-0.2 -2,-0.2 0.897 112.7 48.5 -77.1 -40.1 25.6 -5.3 -40.0 61 80 A R H X S+ 0 0 80 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.923 117.1 42.3 -64.9 -45.7 28.1 -2.7 -39.1 62 81 A L H X S+ 0 0 1 -4,-2.9 4,-2.7 2,-0.2 5,-0.3 0.956 113.1 50.8 -67.3 -51.5 25.4 -0.4 -37.6 63 82 A S H X S+ 0 0 0 -4,-2.2 4,-2.3 -5,-0.2 -1,-0.2 0.855 109.9 52.5 -56.0 -36.5 23.6 -3.2 -35.7 64 83 A S H X S+ 0 0 35 -4,-1.9 4,-2.5 2,-0.2 -1,-0.2 0.913 109.8 47.5 -65.3 -46.3 26.9 -4.3 -34.3 65 84 A Q H X S+ 0 0 69 -4,-1.8 4,-0.6 2,-0.2 -2,-0.2 0.938 112.1 48.9 -59.7 -50.9 27.7 -0.8 -33.0 66 85 A V H ><>S+ 0 0 0 -4,-2.7 5,-2.0 1,-0.2 3,-1.1 0.912 112.8 48.8 -57.7 -44.3 24.2 -0.3 -31.5 67 86 A S H ><5S+ 0 0 42 -4,-2.3 3,-2.1 -5,-0.3 -1,-0.2 0.917 106.3 56.0 -61.4 -44.3 24.5 -3.6 -29.8 68 87 A N H 3<5S+ 0 0 122 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.557 105.0 53.1 -68.6 -5.3 28.0 -2.8 -28.4 69 88 A L T <<5S- 0 0 107 -3,-1.1 -1,-0.3 -4,-0.6 -2,-0.2 0.266 112.1-122.3-108.2 8.1 26.6 0.3 -26.8 70 89 A G T < 5S+ 0 0 54 -3,-2.1 -3,-0.2 -5,-0.1 -2,-0.1 0.822 71.1 133.8 55.2 35.5 24.0 -1.8 -25.1 71 90 A X < - 0 0 18 -5,-2.0 2,-0.3 1,-0.3 -4,-0.2 0.689 65.1-103.2 -87.8 -20.2 21.3 0.3 -26.6 72 91 A G - 0 0 15 -6,-0.4 2,-0.4 -5,-0.1 -1,-0.3 -0.845 50.3 -35.3 131.7-168.7 19.1 -2.5 -27.8 73 92 A T - 0 0 14 32,-3.2 2,-0.3 -2,-0.3 -34,-0.2 -0.803 48.9-131.1-100.1 132.4 18.1 -4.5 -30.9 74 93 A V E -d 39 0C 0 -36,-2.1 -34,-2.3 -2,-0.4 2,-0.6 -0.587 17.0-149.1 -78.5 137.6 17.8 -2.9 -34.4 75 94 A L E -d 40 0C 0 26,-0.4 26,-1.9 28,-0.4 2,-0.5 -0.950 9.8-147.5-112.9 118.7 14.7 -3.7 -36.2 76 95 A I E +dE 41 100C 0 -36,-2.9 -34,-2.6 -2,-0.6 24,-0.2 -0.750 20.4 175.3 -92.7 124.4 15.0 -3.8 -40.0 77 96 A G - 0 0 8 22,-3.3 2,-0.1 -2,-0.5 23,-0.1 0.222 50.5 -5.6 -98.0-139.4 12.1 -2.8 -42.2 78 97 A D + 0 0 30 1,-0.1 21,-3.2 20,-0.1 -1,-0.3 -0.327 59.3 154.1 -62.4 131.4 11.8 -2.4 -45.9 79 98 A X - 0 0 1 -31,-2.1 2,-0.3 19,-0.2 18,-0.2 0.543 55.6 -56.3-116.5 -88.5 15.0 -2.8 -48.0 80 99 A G B -i 49 0D 4 -32,-0.6 -30,-1.8 -30,-0.4 -1,-0.2 -0.981 46.4 -99.0-158.8 161.6 14.4 -4.0 -51.5 81 100 A X > - 0 0 22 11,-0.4 3,-1.2 4,-0.3 -33,-0.1 -0.359 55.1 -86.5 -79.5 166.0 12.8 -6.7 -53.5 82 101 A P T 3 S+ 0 0 0 0, 0.0 -53,-0.4 0, 0.0 -71,-0.3 0.817 128.5 15.6 -40.2 -44.4 14.8 -9.6 -54.9 83 102 A A T 3 S- 0 0 2 1,-0.4 -57,-3.1 -79,-0.3 2,-0.2 0.270 110.9-120.6-117.4 10.5 15.8 -7.7 -58.1 84 103 A G < + 0 0 0 -3,-1.2 -1,-0.4 -59,-0.3 -59,-0.2 -0.538 53.9 131.8 85.9-154.5 14.8 -4.2 -56.9 85 104 A G 0 0 3 8,-1.6 -4,-0.3 -61,-0.4 10,-0.1 -0.066 360.0 360.0 91.0 166.8 12.2 -2.1 -58.7 86 105 A R 0 0 184 -62,-0.1 -84,-0.1 7,-0.1 5,-0.1 -0.308 360.0 360.0 -63.1 360.0 9.1 -0.1 -57.6 87 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 88 109 A G 0 0 101 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-132.9 5.2 1.9 -49.1 89 110 A H - 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