==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PEPTIDOGLYCAN BINDING PROTEIN 30-SEP-11 3U1Q . COMPND 2 MOLECULE: MYCOBACTERIA TUBERCULOSIS LD-TRANSPEPTIDASE TYPE . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR S.ERDEMLI,M.A.BIANCHET,R.GUPTA,G.LAMICHHANE,L.M.AMZEL . 520 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22094.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 356 68.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 47 9.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 133 25.6 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 1.2 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 . 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 . 55 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 45 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 38 7.3 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 4 0 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 . 6 5 2 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 2 7 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 0 5 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 1 125 A T 0 0 104 0, 0.0 2,-0.3 0, 0.0 98,-0.2 0.000 360.0 360.0 360.0 102.9 -45.5 11.3 -10.0 2 126 A L E -a 99 0A 83 96,-2.0 98,-2.8 99,-0.0 2,-0.3 -0.713 360.0-128.7 -86.8 149.2 -42.2 9.4 -9.6 3 127 A N E a 100 0A 99 -2,-0.3 98,-0.2 96,-0.2 12,-0.1 -0.727 360.0 360.0 -90.2 151.0 -42.2 5.7 -8.4 4 128 A A 0 0 59 96,-1.8 12,-1.8 -2,-0.3 98,-0.1 -0.595 360.0 360.0 -81.4 360.0 -39.8 4.8 -5.4 5 ! 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 6 150 A H 0 0 180 0, 0.0 88,-1.9 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0-152.8 -36.3 26.4 -2.0 7 151 A L E -e 94 0B 72 86,-0.2 2,-0.5 24,-0.0 88,-0.2 -0.885 360.0-154.8-123.5 142.0 -37.4 22.8 -2.7 8 152 A T E -e 95 0B 0 86,-2.4 88,-2.6 -2,-0.3 89,-0.5 -0.989 11.1-147.4-116.8 129.1 -37.5 19.4 -0.8 9 153 A M - 0 0 18 -2,-0.5 22,-1.8 86,-0.2 2,-0.3 -0.711 14.6-142.2 -80.8 130.7 -37.6 16.0 -2.4 10 154 A P E -H 30 0C 2 0, 0.0 2,-0.4 0, 0.0 20,-0.2 -0.706 10.0-161.2 -85.6 150.8 -39.5 13.2 -0.5 11 155 A Y E -H 29 0C 120 18,-1.6 18,-3.1 -2,-0.3 2,-0.3 -0.994 11.9-157.9-130.6 127.3 -38.1 9.7 -0.5 12 156 A V E -H 28 0C 9 -2,-0.4 16,-0.2 16,-0.2 88,-0.1 -0.821 9.9-123.3-116.0 144.8 -40.6 7.0 0.4 13 157 A M E S+H 27 0C 106 14,-2.2 14,-3.0 -2,-0.3 2,-0.2 -0.963 75.3 44.2-136.6 152.9 -40.1 3.5 1.7 14 158 A P S S- 0 0 0 0, 0.0 -10,-0.1 0, 0.0 3,-0.1 0.563 90.5-110.9 -73.4 179.2 -40.5 0.7 1.2 15 159 A G > - 0 0 15 -2,-0.2 3,-2.0 1,-0.1 86,-0.1 -0.333 41.8 -76.0 -80.2 160.3 -39.7 0.4 -2.5 16 160 A D T 3 S+ 0 0 78 -12,-1.8 87,-0.2 1,-0.3 -1,-0.1 -0.306 115.8 2.5 -59.6 123.5 -42.2 -0.2 -5.3 17 161 A G T 3 S+ 0 0 50 85,-4.1 -1,-0.3 1,-0.2 86,-0.2 0.406 93.8 148.9 76.4 1.1 -43.3 -3.9 -5.5 18 162 A E < - 0 0 64 -3,-2.0 86,-2.5 84,-0.4 2,-0.6 -0.373 45.0-136.0 -65.8 147.4 -41.2 -4.9 -2.4 19 163 A V E -b 104 0A 76 84,-0.2 2,-0.3 86,-0.1 86,-0.2 -0.922 32.5-178.5-100.3 117.8 -42.4 -7.7 -0.2 20 164 A V E -b 105 0A 0 84,-3.1 86,-3.0 -2,-0.6 208,-0.3 -0.804 25.0-104.0-119.8 165.4 -42.0 -6.6 3.5 21 165 A G > - 0 0 0 206,-2.1 3,-1.6 -2,-0.3 208,-0.2 -0.132 43.6 -93.3 -84.1 174.1 -42.6 -8.1 7.0 22 166 A V T 3 S+ 0 0 0 85,-0.5 50,-2.4 1,-0.3 207,-0.2 0.608 120.0 56.7 -73.4 -2.8 -45.4 -7.4 9.3 23 167 A G T 3 S+ 0 0 0 205,-3.2 -1,-0.3 48,-0.2 206,-0.2 0.427 75.7 125.5-106.1 5.4 -43.5 -4.7 11.2 24 168 A E < - 0 0 12 -3,-1.6 2,-0.2 204,-0.3 -4,-0.1 -0.427 44.0-158.6 -69.9 116.8 -42.7 -2.5 8.2 25 169 A P - 0 0 4 0, 0.0 2,-0.4 0, 0.0 42,-0.2 -0.566 25.2-110.4 -84.4 158.8 -43.8 1.1 8.5 26 170 A V E - I 0 66C 0 40,-2.9 40,-2.1 -2,-0.2 2,-0.5 -0.695 40.8-159.6 -77.9 133.3 -44.3 3.4 5.6 27 171 A A E -HI 13 65C 10 -14,-3.0 -14,-2.2 -2,-0.4 2,-0.6 -0.970 16.4-172.3-118.7 129.6 -41.5 5.9 5.8 28 172 A I E -HI 12 64C 0 36,-3.5 36,-2.7 -2,-0.5 2,-0.5 -0.943 11.3-176.0-116.7 119.1 -41.4 9.3 4.2 29 173 A R E -HI 11 63C 122 -18,-3.1 -18,-1.6 -2,-0.6 2,-0.3 -0.902 8.3-157.2-115.9 130.1 -38.2 11.1 4.4 30 174 A F E -H 10 0C 0 32,-3.8 4,-0.1 -2,-0.5 -22,-0.0 -0.746 21.8-134.7-104.7 153.1 -37.5 14.6 3.2 31 175 A D S S+ 0 0 54 -22,-1.8 2,-0.3 -2,-0.3 -1,-0.1 0.325 91.7 44.8 -85.5 10.2 -34.1 16.1 2.3 32 176 A E S S- 0 0 86 -23,-0.2 -2,-0.1 30,-0.2 2,-0.1 -0.974 98.7 -89.6-142.7 152.1 -34.9 19.3 4.3 33 177 A N - 0 0 92 -2,-0.3 2,-0.8 1,-0.1 29,-0.2 -0.405 41.7-132.6 -59.5 139.5 -36.4 20.0 7.7 34 178 A I - 0 0 7 27,-1.7 3,-0.2 1,-0.2 56,-0.1 -0.860 21.7-174.9-105.7 103.4 -40.2 20.3 7.5 35 179 A A S S+ 0 0 51 -2,-0.8 2,-0.6 55,-0.4 55,-0.2 0.758 81.1 48.2 -63.3 -29.1 -41.6 23.4 9.3 36 180 A D > + 0 0 69 53,-2.3 4,-1.7 54,-0.2 -1,-0.2 -0.782 59.8 166.2-124.4 90.1 -45.2 22.4 8.6 37 181 A R H > S+ 0 0 21 -2,-0.6 4,-2.6 225,-0.5 5,-0.2 0.828 76.0 61.7 -72.1 -35.1 -45.7 18.8 9.5 38 182 A G H > S+ 0 0 34 224,-0.3 4,-2.1 1,-0.2 -1,-0.2 0.910 106.5 47.6 -59.5 -38.8 -49.4 19.1 9.4 39 183 A A H > S+ 0 0 15 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.912 109.2 51.8 -70.3 -43.1 -49.1 20.0 5.8 40 184 A A H < S+ 0 0 0 -4,-1.7 4,-0.2 1,-0.2 -2,-0.2 0.933 111.8 48.2 -55.4 -47.4 -46.7 17.1 4.9 41 185 A E H >< S+ 0 0 37 -4,-2.6 3,-1.5 1,-0.2 -1,-0.2 0.888 107.9 53.6 -62.1 -44.1 -49.1 14.7 6.5 42 186 A K H 3< S+ 0 0 195 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.879 105.6 55.6 -56.0 -39.1 -52.1 16.1 4.6 43 187 A A T 3< S+ 0 0 13 -4,-1.9 40,-2.7 -5,-0.1 2,-0.6 0.446 93.7 82.9 -77.3 -1.4 -50.3 15.7 1.4 44 188 A I E < -C 82 0A 11 -3,-1.5 2,-0.5 -4,-0.2 38,-0.2 -0.927 58.0-171.5-114.4 124.4 -49.7 11.9 2.0 45 189 A K E -C 81 0A 129 36,-2.9 36,-3.6 -2,-0.6 2,-0.4 -0.963 1.1-172.8-119.9 129.2 -52.4 9.5 1.1 46 190 A I E -C 80 0A 30 -2,-0.5 2,-0.4 34,-0.2 34,-0.2 -0.968 1.1-171.6-124.5 131.3 -52.1 5.9 2.1 47 191 A T E -C 79 0A 66 32,-2.4 32,-2.6 -2,-0.4 2,-0.4 -0.983 5.4-167.7-125.4 139.3 -54.5 3.1 1.0 48 192 A T E -C 78 0A 16 -2,-0.4 30,-0.2 30,-0.2 28,-0.0 -0.951 16.5-129.6-128.8 145.3 -54.5 -0.4 2.4 49 193 A N E S+C 77 0A 111 28,-2.3 28,-2.7 -2,-0.4 -2,-0.0 -0.932 107.1 32.2-138.5 114.9 -56.2 -3.6 1.3 50 194 A P S S- 0 0 50 0, 0.0 -1,-0.3 0, 0.0 23,-0.1 0.487 116.5-118.3 -60.0 143.6 -57.7 -5.0 3.5 51 195 A P + 0 0 111 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.297 41.8 173.0 -60.7 143.0 -58.3 -1.5 4.9 52 196 A V - 0 0 68 -3,-0.0 2,-0.2 -4,-0.0 -4,-0.1 -0.982 32.7-108.3-151.9 144.4 -56.8 -0.9 8.3 53 197 A E + 0 0 100 -2,-0.3 16,-0.6 2,-0.0 2,-0.3 -0.513 45.3 157.2 -76.0 149.4 -56.5 2.3 10.4 54 198 A G E -J 68 0C 18 14,-0.2 2,-0.3 -2,-0.2 15,-0.0 -0.918 19.9-152.3-159.2-178.7 -53.0 4.0 10.9 55 199 A A E -J 67 0C 13 12,-1.4 12,-1.4 -2,-0.3 2,-0.3 -0.985 20.1-103.4-162.2 157.8 -51.4 7.2 11.7 56 200 A F E +J 66 0C 31 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.644 29.2 174.3 -89.4 145.7 -48.4 9.4 11.3 57 201 A Y E -J 65 0C 28 8,-2.0 8,-2.3 -2,-0.3 2,-0.4 -0.970 25.5-131.3-150.3 132.5 -45.6 10.0 13.7 58 202 A W E -J 64 0C 2 -2,-0.3 6,-0.2 6,-0.2 3,-0.1 -0.713 13.1-170.7 -87.1 132.9 -42.4 11.9 13.2 59 203 A L S S- 0 0 13 4,-2.1 2,-0.3 -2,-0.4 5,-0.1 0.602 76.9 -21.0 -90.8 -19.8 -39.0 10.3 14.2 60 204 A N S S- 0 0 77 3,-1.1 3,-0.4 1,-0.0 -1,-0.2 -0.923 87.6 -69.8-167.8-166.3 -37.2 13.6 13.6 61 205 A N S S+ 0 0 84 -2,-0.3 -27,-1.7 1,-0.2 -29,-0.1 0.807 126.5 34.6 -77.9 -21.6 -37.6 16.8 11.7 62 206 A R S S+ 0 0 102 -29,-0.2 -32,-3.8 1,-0.1 2,-0.4 0.335 109.8 64.1-108.7 6.4 -37.1 15.3 8.2 63 207 A E E -I 29 0C 19 -3,-0.4 -4,-2.1 -34,-0.3 -3,-1.1 -0.959 52.2-173.5-142.8 125.5 -38.8 11.9 8.5 64 208 A V E -IJ 28 58C 0 -36,-2.7 -36,-3.5 -2,-0.4 2,-0.3 -0.842 8.6-158.1-114.7 149.9 -42.3 10.8 9.1 65 209 A R E -IJ 27 57C 9 -8,-2.3 -8,-2.0 -2,-0.3 2,-0.4 -0.904 3.6-164.8-123.4 151.5 -43.7 7.2 9.6 66 210 A W E +IJ 26 56C 24 -40,-2.1 -40,-2.9 -2,-0.3 -10,-0.2 -0.997 21.0 147.0-139.3 135.8 -47.1 5.6 9.2 67 211 A R E - 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