==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PEPTIDOGLYCAN BINDING PROTEIN 22-SEP-11 3TX4 . COMPND 2 MOLECULE: MYCOBACTERIUM TUBERCULOSIS LD-TRANSPEPTIDASE TYPE . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR S.ERDEMLI,M.A.BIANCHET,R.GUPTA,G.LAMICHHANE,L.M.AMZEL . 525 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22633.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 362 69.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 44 8.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 136 25.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.8 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 . 58 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 48 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 39 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.6 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 0 3 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 4 3 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 PARALLEL BRIDGES PER LADDER . 4 2 0 6 1 8 3 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 2 3 5 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 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 1 123 A R 0 0 132 0, 0.0 2,-0.5 0, 0.0 87,-0.0 0.000 360.0 360.0 360.0 120.5 -50.4 15.3 -11.6 2 124 A Y - 0 0 210 2,-0.0 101,-0.7 102,-0.0 2,-0.4 -0.958 360.0-177.9-101.6 127.3 -46.8 14.3 -12.5 3 125 A T E -a 103 0A 68 -2,-0.5 2,-0.3 99,-0.1 101,-0.2 -0.989 17.7-158.9-133.8 139.7 -45.8 11.3 -10.2 4 126 A L E -a 104 0A 74 99,-1.5 101,-2.3 -2,-0.4 2,-0.3 -0.850 20.3-123.2-111.2 156.2 -42.7 9.1 -9.6 5 127 A N E -a 105 0A 92 -2,-0.3 101,-0.2 99,-0.2 2,-0.1 -0.745 27.9-111.2 -95.6 142.9 -42.5 5.7 -8.1 6 128 A A - 0 0 11 99,-2.6 15,-2.1 -2,-0.3 2,-0.3 -0.386 24.5-138.4 -71.0 146.0 -40.3 4.8 -5.0 7 129 A T - 0 0 127 13,-0.2 -1,-0.0 10,-0.2 10,-0.0 -0.712 15.0-149.8-104.5 160.3 -37.2 2.6 -5.4 8 130 A A 0 0 35 -2,-0.3 -1,-0.1 13,-0.1 12,-0.1 0.960 360.0 360.0-102.3 -65.9 -36.3 -0.0 -2.8 9 131 A L 0 0 153 10,-0.1 -1,-0.1 148,-0.0 0, 0.0 -0.248 360.0 360.0-147.5 360.0 -33.0 -1.5 -1.6 10 ! 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 11 150 A H 0 0 179 0, 0.0 88,-1.8 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0-166.9 -36.6 26.4 -2.1 12 151 A L E -e 99 0B 77 86,-0.2 2,-0.4 89,-0.0 88,-0.2 -0.855 360.0-154.6-117.8 145.7 -37.9 22.8 -2.7 13 152 A T E -e 100 0B 0 86,-2.5 88,-2.3 -2,-0.3 89,-0.4 -0.990 11.7-147.0-117.6 127.7 -37.9 19.5 -0.7 14 153 A M - 0 0 22 -2,-0.4 22,-1.5 86,-0.2 2,-0.3 -0.714 14.0-140.5 -83.5 132.3 -38.0 16.0 -2.4 15 154 A P E -G 35 0C 0 0, 0.0 2,-0.4 0, 0.0 20,-0.2 -0.704 9.8-160.0 -87.2 151.3 -39.8 13.2 -0.5 16 155 A Y E -G 34 0C 133 18,-1.8 18,-2.6 -2,-0.3 2,-0.3 -0.999 14.3-156.4-126.9 123.0 -38.4 9.7 -0.5 17 156 A V E -G 33 0C 7 -2,-0.4 16,-0.2 16,-0.2 -10,-0.2 -0.829 8.9-120.5-112.6 148.5 -40.8 7.1 0.3 18 157 A M E S+G 32 0C 77 14,-2.6 14,-3.2 -2,-0.3 2,-0.1 -0.982 77.5 40.7-141.2 146.5 -40.4 3.6 1.7 19 158 A P S S- 0 0 0 0, 0.0 -13,-0.1 0, 0.0 3,-0.1 0.511 90.2-113.8 -68.7 174.1 -40.9 0.7 1.2 20 159 A G > - 0 0 0 -2,-0.1 3,-1.7 1,-0.1 -13,-0.2 -0.295 43.4 -76.3 -80.7 158.1 -40.0 0.6 -2.6 21 160 A D T 3 S+ 0 0 77 -15,-2.1 87,-0.2 1,-0.3 -1,-0.1 -0.325 116.2 7.0 -58.8 126.5 -42.6 -0.1 -5.3 22 161 A G T 3 S+ 0 0 49 85,-4.0 -1,-0.3 1,-0.2 86,-0.2 0.330 92.0 146.3 86.0 -11.7 -43.5 -3.8 -5.5 23 162 A E < - 0 0 30 -3,-1.7 86,-2.2 84,-0.3 2,-0.5 -0.278 45.1-138.9 -62.9 149.9 -41.5 -4.8 -2.4 24 163 A V E -b 109 0A 77 84,-0.2 2,-0.3 86,-0.1 86,-0.2 -0.952 31.5-178.7-105.7 119.3 -42.7 -7.6 -0.1 25 164 A V E -b 110 0A 0 84,-2.7 86,-2.6 -2,-0.5 208,-0.3 -0.802 25.7-100.9-122.5 160.8 -42.2 -6.6 3.6 26 165 A G > - 0 0 0 206,-2.8 3,-1.4 -2,-0.3 208,-0.2 -0.130 43.8 -94.0 -74.2 172.2 -42.7 -8.1 7.0 27 166 A V T 3 S+ 0 0 0 85,-0.5 50,-2.1 1,-0.2 207,-0.2 0.526 120.0 55.8 -69.3 -3.6 -45.6 -7.4 9.3 28 167 A G T 3 S+ 0 0 0 205,-3.1 -1,-0.2 48,-0.2 206,-0.2 0.364 76.5 125.6-108.6 8.1 -43.7 -4.7 11.4 29 168 A E < - 0 0 11 -3,-1.4 2,-0.2 204,-0.3 -4,-0.1 -0.487 45.5-156.8 -72.4 116.7 -42.9 -2.5 8.3 30 169 A P - 0 0 4 0, 0.0 2,-0.4 0, 0.0 42,-0.2 -0.576 22.8-109.7 -87.7 157.9 -44.0 1.0 8.7 31 170 A V E - H 0 71C 0 40,-2.9 40,-2.4 -2,-0.2 2,-0.5 -0.654 42.8-164.6 -75.9 135.4 -44.6 3.4 5.8 32 171 A A E -GH 18 70C 8 -14,-3.2 -14,-2.6 -2,-0.4 2,-0.5 -0.969 19.1-173.9-129.0 133.9 -41.9 5.9 5.9 33 172 A I E -GH 17 69C 0 36,-3.0 36,-2.9 -2,-0.5 2,-0.5 -0.965 8.4-175.0-123.4 117.9 -41.5 9.3 4.2 34 173 A R E -GH 16 68C 125 -18,-2.6 -18,-1.8 -2,-0.5 2,-0.3 -0.911 8.0-157.4-107.6 133.2 -38.3 11.1 4.5 35 174 A F E -G 15 0C 2 32,-3.5 4,-0.1 -2,-0.5 -22,-0.0 -0.719 21.4-132.1-104.2 157.8 -37.8 14.6 3.1 36 175 A D S S+ 0 0 62 -22,-1.5 2,-0.3 -2,-0.3 -1,-0.1 0.309 91.6 49.0 -89.1 10.0 -34.4 16.1 2.2 37 176 A E S S- 0 0 82 -23,-0.2 2,-0.2 30,-0.1 -2,-0.1 -0.969 98.5 -92.7-138.3 152.9 -35.2 19.3 4.2 38 177 A N - 0 0 88 -2,-0.3 2,-0.7 1,-0.1 29,-0.2 -0.491 42.3-131.4 -63.0 137.5 -36.6 20.0 7.7 39 178 A I - 0 0 8 27,-2.1 3,-0.3 -2,-0.2 56,-0.1 -0.865 23.9-177.1 -99.3 111.1 -40.3 20.3 7.6 40 179 A A S S+ 0 0 52 -2,-0.7 2,-0.7 54,-0.5 55,-0.3 0.807 80.2 50.4 -71.9 -32.5 -41.9 23.3 9.4 41 180 A D > + 0 0 70 53,-2.7 4,-1.8 1,-0.2 3,-0.4 -0.681 59.5 166.0-117.7 84.1 -45.5 22.4 8.7 42 181 A R H > S+ 0 0 21 -2,-0.7 4,-2.7 225,-0.4 5,-0.2 0.845 76.4 59.5 -61.0 -41.6 -45.9 18.7 9.7 43 182 A G H > S+ 0 0 36 224,-0.4 4,-1.6 1,-0.2 -1,-0.3 0.873 107.7 48.1 -57.5 -34.0 -49.7 19.0 9.6 44 183 A A H > S+ 0 0 14 -3,-0.4 4,-1.9 2,-0.2 -2,-0.2 0.905 108.7 51.3 -79.3 -38.4 -49.4 19.9 6.0 45 184 A A H < S+ 0 0 0 -4,-1.8 3,-0.3 1,-0.2 4,-0.2 0.947 112.2 48.4 -57.5 -47.2 -47.0 17.1 5.1 46 185 A E H >< S+ 0 0 40 -4,-2.7 3,-1.3 1,-0.2 -1,-0.2 0.862 108.2 54.9 -60.9 -38.1 -49.3 14.6 6.7 47 186 A K H 3< S+ 0 0 193 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.866 103.8 54.2 -64.0 -41.2 -52.2 16.1 4.8 48 187 A A T 3< S+ 0 0 13 -4,-1.9 40,-3.2 -3,-0.3 2,-0.6 0.388 94.8 84.5 -75.0 -1.0 -50.5 15.6 1.4 49 188 A I E < -C 87 0A 10 -3,-1.3 2,-0.5 38,-0.2 38,-0.2 -0.936 57.3-172.6-117.2 119.4 -50.0 11.9 2.1 50 189 A K E -C 86 0A 146 36,-2.5 36,-3.5 -2,-0.6 2,-0.4 -0.935 1.0-171.0-116.9 131.8 -52.7 9.4 1.3 51 190 A I E -C 85 0A 25 -2,-0.5 2,-0.4 34,-0.2 34,-0.2 -0.982 1.9-170.7-127.7 130.4 -52.4 5.8 2.3 52 191 A T E -C 84 0A 78 32,-2.3 32,-2.5 -2,-0.4 2,-0.3 -0.987 4.2-171.1-126.5 130.7 -54.8 3.0 1.2 53 192 A T E -C 83 0A 16 -2,-0.4 30,-0.2 30,-0.2 28,-0.0 -0.916 16.4-133.2-120.5 145.4 -54.8 -0.5 2.6 54 193 A N E S+C 82 0A 113 28,-1.9 28,-2.2 -2,-0.3 -2,-0.0 -0.918 106.8 33.6-140.2 113.2 -56.7 -3.6 1.5 55 194 A P S S- 0 0 57 0, 0.0 -1,-0.3 0, 0.0 23,-0.1 0.523 117.5-121.9 -64.7 145.6 -58.0 -5.1 3.8 56 195 A P + 0 0 109 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.307 37.5 176.3 -63.8 147.0 -58.4 -1.6 5.2 57 196 A V - 0 0 68 -4,-0.0 2,-0.2 -3,-0.0 -4,-0.1 -0.981 32.2-109.0-149.9 143.5 -56.9 -0.9 8.6 58 197 A E + 0 0 104 -2,-0.3 16,-0.5 2,-0.0 2,-0.3 -0.511 46.0 163.1 -72.7 148.8 -56.7 2.3 10.7 59 198 A G E -I 73 0C 21 14,-0.2 2,-0.3 -2,-0.2 -8,-0.0 -0.926 18.3-154.9-155.2-179.8 -53.3 3.9 11.0 60 199 A A E -I 72 0C 13 12,-1.5 12,-1.5 -2,-0.3 2,-0.3 -0.992 19.4-105.9-162.4 157.1 -51.6 7.1 11.9 61 200 A F E +I 71 0C 29 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.655 27.1 175.0 -90.3 146.9 -48.5 9.3 11.5 62 201 A Y E -I 70 0C 28 8,-1.8 8,-2.2 -2,-0.3 2,-0.3 -0.975 23.6-134.2-150.4 133.5 -45.7 9.9 13.9 63 202 A W E -I 69 0C 2 -2,-0.3 6,-0.2 6,-0.2 3,-0.1 -0.661 12.8-170.6 -94.9 146.9 -42.5 11.9 13.3 64 203 A L E S- 0 0 17 4,-2.5 2,-0.3 1,-0.3 5,-0.1 0.516 75.4 -18.3-108.7 -18.6 -39.1 10.5 14.3 65 204 A N E > S-I 68 0C 73 3,-1.0 3,-0.7 0, 0.0 -1,-0.3 -0.930 89.3 -71.5-173.8-175.8 -37.2 13.7 13.6 66 205 A N T 3 S+ 0 0 84 -2,-0.3 -27,-2.1 1,-0.2 -29,-0.1 0.716 126.9 36.0 -77.5 -12.1 -37.8 16.8 11.6 67 206 A R T 3 S+ 0 0 90 -29,-0.2 -32,-3.5 1,-0.1 2,-0.4 0.401 107.9 68.2-113.7 6.4 -37.4 15.3 8.2 68 207 A E E < -HI 34 65C 9 -3,-0.7 -4,-2.5 -34,-0.2 -3,-1.0 -0.961 50.5-176.1-140.5 124.0 -39.0 11.9 8.6 69 208 A V E -HI 33 63C 0 -36,-2.9 -36,-3.0 -2,-0.4 2,-0.3 -0.869 8.5-159.8-116.4 147.3 -42.5 10.7 9.2 70 209 A R E -HI 32 62C 8 -8,-2.2 -8,-1.8 -2,-0.3 2,-0.4 -0.888 3.4-165.5-121.5 153.3 -43.8 7.2 9.8 71 210 A W E +HI 31 61C 21 -40,-2.4 -40,-2.9 -2,-0.3 -10,-0.2 -0.992 20.6 146.7-140.6 136.2 -47.2 5.6 9.4 72 211 A R E - 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