==== 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 HYDROLASE 09-AUG-13 4M6I . COMPND 2 MOLECULE: PEPTIDOGLYCAN AMIDASE RV3717; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR D.M.PRIGOZHIN,D.MAVRICI,J.P.HUIZAR,H.J.VANSELL,T.ALBER,TB ST . 359 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14293.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 259 72.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 52 14.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 16 4.5 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 . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 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 . 20 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 126 35.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.7 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 4 1 0 2 0 0 0 1 0 0 0 2 0 0 2 0 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 0 4 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 PARALLEL BRIDGES PER LADDER . 4 0 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 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 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 24 A I > 0 0 79 0, 0.0 3,-1.2 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 -6.9 -24.8 1.1 15.9 2 25 A A T 3 + 0 0 76 1,-0.2 40,-0.3 40,-0.1 39,-0.1 -0.443 360.0 26.1 -60.9 134.4 -23.6 1.2 19.5 3 26 A G T 3 S+ 0 0 29 38,-2.4 -1,-0.2 1,-0.4 39,-0.1 0.061 89.6 127.4 93.5 -22.0 -26.4 0.5 22.1 4 27 A M < - 0 0 39 -3,-1.2 39,-3.2 1,-0.1 2,-0.4 -0.127 58.1-122.8 -44.0 157.5 -28.4 -1.5 19.6 5 28 A V E -a 43 0A 0 37,-0.2 64,-3.1 62,-0.1 65,-1.3 -0.965 26.5-177.5-123.9 128.2 -29.4 -5.0 20.8 6 29 A V E -ab 44 70A 0 37,-3.2 39,-1.4 -2,-0.4 2,-0.5 -0.986 14.2-150.7-126.0 127.9 -28.6 -8.4 19.2 7 30 A F E -ab 45 71A 3 63,-2.6 65,-2.6 -2,-0.4 2,-0.5 -0.864 12.5-158.9 -98.3 124.5 -29.7 -11.8 20.5 8 31 A I E -ab 46 72A 0 37,-3.5 39,-1.5 -2,-0.5 65,-0.2 -0.902 4.7-167.5-108.1 127.8 -27.4 -14.7 19.6 9 32 A D E - b 0 73A 18 63,-2.7 65,-2.6 -2,-0.5 2,-0.7 -0.821 6.8-160.5-120.1 93.9 -28.7 -18.2 19.6 10 33 A P E - b 0 74A 0 0, 0.0 65,-0.1 0, 0.0 17,-0.1 -0.625 37.7-113.5 -69.6 112.4 -26.1 -21.0 19.5 11 34 A G 0 0 0 63,-2.5 15,-0.2 -2,-0.7 16,-0.2 -0.067 360.0 360.0 -53.5 143.8 -28.2 -23.9 18.2 12 35 A H 0 0 110 42,-0.1 -1,-0.2 14,-0.1 11,-0.1 0.641 360.0 360.0 67.5 360.0 -28.8 -26.9 20.5 13 ! 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 14 62 A T 0 0 69 0, 0.0 8,-2.6 0, 0.0 9,-0.3 0.000 360.0 360.0 360.0-161.5 -25.2 -33.3 14.4 15 63 A S B -G 21 0B 37 6,-0.2 2,-0.1 7,-0.1 145,-0.1 -0.996 360.0 -98.4-159.1 162.9 -21.4 -33.7 14.2 16 64 A T > - 0 0 4 4,-2.0 3,-1.5 -2,-0.3 139,-0.2 -0.328 48.3-104.0 -70.1 161.8 -18.2 -33.8 12.2 17 65 A N T 3 S+ 0 0 134 137,-0.7 -1,-0.1 1,-0.3 138,-0.1 0.837 124.5 57.4 -60.3 -32.2 -16.8 -37.2 11.3 18 66 A S T 3 S- 0 0 99 2,-0.1 -1,-0.3 1,-0.0 -2,-0.0 0.612 123.7-106.6 -71.3 -12.0 -14.2 -36.7 14.0 19 67 A G < + 0 0 49 -3,-1.5 -2,-0.1 1,-0.3 -1,-0.0 0.635 66.0 152.3 95.5 17.0 -17.0 -36.3 16.5 20 68 A Y - 0 0 45 134,-0.1 -4,-2.0 1,-0.1 -1,-0.3 -0.735 45.9-127.2 -79.4 115.3 -16.7 -32.5 17.1 21 69 A P B > -G 15 0B 31 0, 0.0 4,-1.8 0, 0.0 3,-0.4 -0.266 4.6-129.5 -77.2 148.8 -20.3 -31.7 18.0 22 70 A E H > S+ 0 0 11 -8,-2.6 4,-2.8 1,-0.2 5,-0.3 0.902 106.6 59.4 -55.5 -45.2 -22.6 -29.1 16.5 23 71 A H H > S+ 0 0 71 -9,-0.3 4,-1.8 1,-0.2 -1,-0.2 0.834 107.6 45.7 -59.3 -32.9 -23.5 -27.6 19.9 24 72 A T H > S+ 0 0 35 -3,-0.4 4,-2.7 2,-0.2 5,-0.3 0.881 111.6 50.9 -77.8 -39.3 -19.9 -26.8 20.7 25 73 A F H X S+ 0 0 0 -4,-1.8 4,-2.6 2,-0.2 5,-0.3 0.947 115.0 43.3 -58.2 -49.8 -19.1 -25.3 17.2 26 74 A T H X S+ 0 0 0 -4,-2.8 4,-2.2 2,-0.2 -2,-0.2 0.883 114.0 51.5 -67.3 -39.0 -22.1 -23.0 17.5 27 75 A W H X S+ 0 0 42 -4,-1.8 4,-2.0 -5,-0.3 -2,-0.2 0.966 114.1 42.1 -60.5 -53.6 -21.4 -22.2 21.1 28 76 A E H X S+ 0 0 54 -4,-2.7 4,-2.1 2,-0.2 -2,-0.2 0.915 116.1 47.4 -61.6 -46.0 -17.7 -21.2 20.4 29 77 A T H X S+ 0 0 0 -4,-2.6 4,-2.5 -5,-0.3 -1,-0.2 0.896 110.4 54.1 -64.5 -37.9 -18.5 -19.3 17.3 30 78 A G H X S+ 0 0 0 -4,-2.2 4,-2.3 -5,-0.3 -1,-0.2 0.874 106.6 51.8 -63.3 -38.2 -21.3 -17.5 19.1 31 79 A L H X S+ 0 0 52 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.890 109.8 48.8 -64.7 -39.0 -18.9 -16.5 21.8 32 80 A R H X S+ 0 0 60 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.916 111.8 48.7 -67.6 -40.2 -16.5 -15.0 19.2 33 81 A L H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.911 110.4 53.2 -61.9 -41.4 -19.4 -13.2 17.5 34 82 A R H X S+ 0 0 67 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.912 108.1 48.9 -61.8 -45.6 -20.4 -11.9 20.9 35 83 A A H X S+ 0 0 60 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.908 111.4 49.8 -61.2 -41.6 -16.9 -10.6 21.7 36 84 A A H X S+ 0 0 24 -4,-2.3 4,-1.0 2,-0.2 -2,-0.2 0.936 112.5 47.3 -63.6 -44.9 -16.8 -8.8 18.3 37 85 A L H ><>S+ 0 0 0 -4,-2.6 5,-2.1 2,-0.2 3,-1.0 0.922 109.9 51.3 -62.4 -47.2 -20.1 -7.2 18.8 38 86 A N H ><5S+ 0 0 43 -4,-2.7 3,-1.6 1,-0.3 -1,-0.2 0.892 106.5 57.2 -56.3 -37.4 -19.3 -6.1 22.4 39 87 A A H 3<5S+ 0 0 84 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.786 104.9 51.3 -64.0 -25.9 -16.2 -4.6 20.8 40 88 A L T <<5S- 0 0 80 -4,-1.0 -1,-0.3 -3,-1.0 -2,-0.2 0.424 121.7-106.8 -90.8 3.0 -18.5 -2.6 18.5 41 89 A G T < 5S+ 0 0 19 -3,-1.6 -38,-2.4 -4,-0.3 2,-0.3 0.526 74.0 142.5 82.6 8.3 -20.6 -1.2 21.4 42 90 A V < - 0 0 0 -5,-2.1 2,-0.5 -40,-0.3 -1,-0.3 -0.632 52.7-124.6 -81.3 134.0 -23.5 -3.5 20.5 43 91 A R E -a 5 0A 50 -39,-3.2 -37,-3.2 -2,-0.3 2,-0.3 -0.694 35.8-170.8 -86.1 127.5 -25.5 -5.1 23.4 44 92 A T E -a 6 0A 1 198,-1.1 2,-0.3 -2,-0.5 -37,-0.2 -0.779 16.1-174.4-118.4 157.6 -25.6 -8.9 23.1 45 93 A A E -a 7 0A 17 -39,-1.4 -37,-3.5 -2,-0.3 2,-0.3 -0.985 15.8-137.9-144.4 157.3 -27.4 -11.8 24.7 46 94 A L E -a 8 0A 25 -2,-0.3 -37,-0.2 -39,-0.2 3,-0.1 -0.853 15.2-136.1-115.5 149.4 -27.1 -15.6 24.4 47 95 A S S S+ 0 0 6 -39,-1.5 2,-0.3 -2,-0.3 -38,-0.1 0.749 94.8 21.6 -70.4 -24.2 -29.9 -18.2 24.3 48 96 A R - 0 0 17 5,-0.1 -1,-0.1 -21,-0.0 3,-0.0 -0.964 64.1-143.0-144.5 159.0 -27.9 -20.3 26.7 49 97 A G S S+ 0 0 60 -2,-0.3 2,-0.3 2,-0.1 -1,-0.0 0.305 79.8 19.0-106.9 6.5 -25.1 -19.8 29.3 50 98 A N 0 0 103 1,-0.0 0, 0.0 0, 0.0 0, 0.0 -0.948 360.0 360.0-161.6 173.8 -23.0 -22.9 28.8 51 99 A D 0 0 71 -2,-0.3 -27,-0.1 2,-0.0 -2,-0.1 -0.002 360.0 360.0-124.2 360.0 -22.3 -25.8 26.5 52 ! 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 53 103 A G 0 0 96 0, 0.0 2,-0.1 0, 0.0 -5,-0.1 0.000 360.0 360.0 360.0 179.5 -30.5 -25.8 27.2 54 104 A P - 0 0 20 0, 0.0 2,-0.2 0, 0.0 -42,-0.1 -0.488 360.0-131.0 -74.5 147.2 -33.8 -24.1 26.3 55 105 A C >> - 0 0 102 -2,-0.1 4,-1.6 -43,-0.0 3,-1.3 -0.525 44.4 -81.4 -86.8 169.0 -36.2 -25.6 23.7 56 106 A V H 3> S+ 0 0 74 1,-0.3 4,-2.0 2,-0.2 5,-0.1 0.695 123.7 55.7 -49.2 -29.3 -37.5 -23.5 20.8 57 107 A D H 3> S+ 0 0 104 2,-0.2 4,-2.8 1,-0.2 -1,-0.3 0.920 106.3 45.5 -72.7 -41.2 -40.3 -21.8 22.8 58 108 A E H <> S+ 0 0 115 -3,-1.3 4,-3.0 1,-0.2 5,-0.2 0.898 112.3 54.3 -72.0 -31.1 -38.2 -20.3 25.6 59 109 A R H X S+ 0 0 30 -4,-1.6 4,-2.5 2,-0.2 -1,-0.2 0.912 110.1 47.0 -62.9 -37.9 -35.7 -19.1 23.0 60 110 A A H X S+ 0 0 12 -4,-2.0 4,-2.8 -5,-0.2 5,-0.2 0.940 114.3 46.5 -66.0 -45.0 -38.6 -17.4 21.1 61 111 A N H X S+ 0 0 80 -4,-2.8 4,-2.4 2,-0.2 -2,-0.2 0.892 113.2 49.4 -65.2 -40.3 -39.9 -15.8 24.4 62 112 A M H X S+ 0 0 52 -4,-3.0 4,-1.6 2,-0.2 -2,-0.2 0.959 113.2 46.3 -59.0 -52.6 -36.4 -14.7 25.4 63 113 A A H >X S+ 0 0 5 -4,-2.5 4,-0.8 1,-0.2 3,-0.6 0.949 115.9 44.5 -58.2 -50.2 -35.7 -13.2 22.0 64 114 A N H >< S+ 0 0 22 -4,-2.8 3,-0.8 1,-0.2 -1,-0.2 0.879 110.5 56.0 -59.8 -39.3 -39.1 -11.4 21.9 65 115 A A H 3< S+ 0 0 7 -4,-2.4 168,-2.2 1,-0.3 -1,-0.2 0.789 107.7 48.7 -64.7 -28.2 -38.7 -10.3 25.5 66 116 A L H << S- 0 0 5 -4,-1.6 -1,-0.3 -3,-0.6 -2,-0.2 0.602 94.8-147.9 -89.4 -12.0 -35.5 -8.6 24.7 67 117 A R << - 0 0 79 -3,-0.8 -3,-0.2 -4,-0.8 -62,-0.1 0.900 27.9-168.2 47.0 57.8 -36.9 -6.9 21.6 68 118 A P - 0 0 2 0, 0.0 -62,-0.2 0, 0.0 3,-0.1 -0.256 35.3-130.3 -78.2 163.2 -33.6 -7.0 19.8 69 119 A N S S+ 0 0 32 -64,-3.1 2,-0.3 1,-0.3 -63,-0.2 0.733 96.9 12.5 -74.2 -25.2 -32.6 -5.2 16.6 70 120 A A E -b 6 0A 0 -65,-1.3 -63,-2.6 74,-0.1 2,-0.5 -0.985 59.5-160.2-156.3 141.9 -31.5 -8.5 15.3 71 121 A I E -bc 7 146A 10 74,-2.3 76,-1.9 -2,-0.3 2,-0.5 -0.991 15.0-175.4-122.5 124.5 -31.7 -12.2 16.2 72 122 A V E -bc 8 147A 0 -65,-2.6 -63,-2.7 -2,-0.5 2,-0.4 -0.969 6.2-164.3-126.3 120.4 -29.1 -14.6 14.7 73 123 A S E -bc 9 148A 8 74,-2.0 76,-3.0 -2,-0.5 2,-0.5 -0.842 10.9-148.1-101.8 136.6 -29.2 -18.3 15.2 74 124 A L E +bc 10 149A 0 -65,-2.6 -63,-2.5 -2,-0.4 2,-0.3 -0.903 27.2 151.3-111.5 130.4 -26.2 -20.4 14.5 75 125 A H E - c 0 150A 27 74,-2.6 76,-2.5 -2,-0.5 2,-0.3 -0.901 30.6-143.9-141.9 168.9 -26.3 -24.0 13.2 76 126 A A E - 0 0 2 -2,-0.3 77,-0.2 74,-0.2 2,-0.1 -0.993 26.4-124.5-136.8 143.1 -24.3 -26.5 11.2 77 127 A D E - c 0 153A 45 75,-3.4 77,-2.9 -2,-0.3 2,-0.5 -0.439 4.2-147.9 -86.9 155.4 -25.9 -29.1 8.9 78 128 A G + 0 0 40 75,-0.2 75,-0.1 76,-0.2 3,-0.1 -0.810 49.3 144.1-115.9 87.6 -25.5 -32.8 8.7 79 129 A G - 0 0 16 -2,-0.5 2,-0.1 1,-0.2 76,-0.1 -0.383 59.4 -55.1-111.8-173.1 -25.9 -33.3 5.0 80 130 A P > - 0 0 98 0, 0.0 3,-1.8 0, 0.0 -1,-0.2 -0.454 59.9-113.4 -65.1 144.8 -24.5 -35.5 2.3 81 131 A A T 3 S+ 0 0 56 1,-0.3 72,-0.1 74,-0.1 -2,-0.1 0.774 111.0 57.9 -55.2 -34.7 -20.7 -35.2 2.4 82 132 A S T 3 S+ 0 0 103 74,-0.1 2,-0.4 75,-0.1 -1,-0.3 0.661 88.3 91.0 -74.7 -14.2 -20.2 -33.6 -1.0 83 133 A G < + 0 0 2 -3,-1.8 2,-0.3 41,-0.1 -4,-0.2 -0.661 54.6 160.8 -82.8 134.1 -22.5 -30.7 -0.0 84 134 A R + 0 0 71 -2,-0.4 39,-1.8 37,-0.1 40,-0.3 -0.972 19.8 60.0-147.4 162.1 -20.7 -27.7 1.5 85 135 A G S S- 0 0 0 -2,-0.3 36,-0.3 37,-0.3 2,-0.2 -0.311 71.2 -67.0 109.4 170.0 -21.2 -24.0 2.2 86 136 A F B -h 121 0C 0 34,-2.3 36,-3.4 -2,-0.1 2,-0.3 -0.563 32.1-167.5 -93.2 154.3 -23.6 -21.8 4.2 87 137 A H E -D 150 0A 2 63,-1.8 63,-2.6 -2,-0.2 2,-0.6 -0.990 14.9-141.5-135.8 146.3 -27.3 -21.0 3.7 88 138 A V E -De 149 130A 0 41,-2.7 43,-2.4 -2,-0.3 2,-0.4 -0.888 18.7-155.6-105.9 119.5 -29.2 -18.3 5.4 89 139 A N E +De 148 131A 0 59,-2.8 59,-2.4 -2,-0.6 2,-0.3 -0.756 16.8 171.4 -97.2 140.2 -32.7 -19.3 6.4 90 140 A Y E - 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