==== 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 30-SEP-11 3U1P . 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 . 524 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22377.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 367 70.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 45 8.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 135 25.8 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 . 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 . 59 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 54 10.3 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 . 2 0.4 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 0 2 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 . 8 3 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 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 1 4 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 0 133 0, 0.0 2,-0.4 0, 0.0 86,-0.0 0.000 360.0 360.0 360.0 75.2 -51.0 13.8 -11.8 2 124 A Y + 0 0 200 2,-0.0 100,-0.7 87,-0.0 2,-0.1 -0.780 360.0 171.4-116.2 81.3 -47.3 14.4 -12.6 3 125 A T - 0 0 59 -2,-0.4 2,-0.3 98,-0.1 100,-0.2 -0.341 30.2-160.4 -93.8 165.4 -46.2 11.4 -10.5 4 126 A L - 0 0 90 -2,-0.1 100,-2.1 97,-0.0 2,-0.2 -0.973 22.9-125.6-138.7 141.0 -42.9 9.5 -9.9 5 127 A N B -a 104 0A 97 -2,-0.3 2,-0.8 98,-0.2 100,-0.2 -0.583 21.9-118.1 -84.2 150.2 -42.7 5.9 -8.5 6 128 A A - 0 0 10 98,-2.5 14,-3.6 -2,-0.2 2,-0.3 -0.810 29.8-161.9 -92.1 106.1 -40.6 5.1 -5.5 7 129 A T 0 0 137 -2,-0.8 9,-0.1 12,-0.2 14,-0.1 -0.668 360.0 360.0 -86.8 141.3 -37.9 2.6 -6.5 8 130 A A 0 0 92 -2,-0.3 -1,-0.1 12,-0.3 13,-0.0 0.853 360.0 360.0 -86.7 360.0 -36.2 0.6 -3.7 9 ! 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 10 150 A H 0 0 198 0, 0.0 88,-0.5 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0-173.9 -35.6 26.1 -3.0 11 151 A L - 0 0 62 86,-0.2 2,-0.4 89,-0.0 88,-0.2 -0.606 360.0-123.8-118.1 168.4 -37.7 22.8 -2.7 12 152 A T B -e 99 0B 0 86,-2.6 88,-2.5 -2,-0.2 89,-0.5 -0.978 14.9-150.2-121.1 125.1 -37.9 19.4 -0.9 13 153 A M - 0 0 22 -2,-0.4 22,-1.2 86,-0.2 2,-0.2 -0.644 15.1-141.2 -82.1 133.7 -38.1 15.9 -2.5 14 154 A P E -G 34 0C 2 0, 0.0 2,-0.4 0, 0.0 20,-0.2 -0.675 11.6-162.6 -89.9 160.6 -40.0 13.2 -0.6 15 155 A Y E -G 33 0C 136 18,-0.6 18,-2.9 -2,-0.2 2,-0.4 -0.975 9.1-155.9-139.7 125.8 -38.7 9.6 -0.6 16 156 A V E -G 32 0C 10 -2,-0.4 16,-0.2 16,-0.2 88,-0.1 -0.870 8.2-131.1-114.0 138.0 -41.0 6.8 0.4 17 157 A M E S+G 31 0C 98 14,-2.6 14,-3.1 -2,-0.4 2,-0.2 -0.925 78.2 51.0-119.5 150.7 -40.2 3.4 1.8 18 158 A P S S- 0 0 0 0, 0.0 -12,-0.1 0, 0.0 3,-0.1 0.665 91.2-122.3 -68.4 169.0 -41.0 0.6 1.2 19 159 A G > - 0 0 0 -2,-0.2 3,-1.9 1,-0.2 -12,-0.2 -0.337 38.7 -70.3 -83.8 164.2 -40.2 0.6 -2.5 20 160 A D T 3 S+ 0 0 73 -14,-3.6 -12,-0.3 1,-0.3 87,-0.2 -0.258 117.5 2.0 -59.0 120.2 -42.6 -0.1 -5.4 21 161 A G T 3 S+ 0 0 49 85,-3.7 -1,-0.3 1,-0.2 86,-0.2 0.265 91.1 146.9 90.7 -12.8 -43.5 -3.8 -5.5 22 162 A E < - 0 0 46 -3,-1.9 86,-1.9 84,-0.3 2,-0.5 -0.199 44.4-138.3 -59.2 146.8 -41.5 -4.9 -2.4 23 163 A V E -b 108 0A 82 84,-0.2 2,-0.3 86,-0.1 86,-0.2 -0.953 32.6-175.5-103.2 124.6 -42.8 -7.7 -0.2 24 164 A V E -b 109 0A 1 84,-2.5 86,-2.0 -2,-0.5 208,-0.3 -0.859 24.9 -99.8-129.8 155.2 -42.3 -6.7 3.5 25 165 A G > - 0 0 0 206,-3.3 3,-2.0 -2,-0.3 208,-0.2 -0.160 47.0 -93.1 -71.7 164.8 -42.7 -8.2 7.0 26 166 A V T 3 S+ 0 0 0 85,-0.6 50,-2.2 1,-0.3 207,-0.2 0.504 120.5 53.1 -58.8 -5.6 -45.6 -7.5 9.3 27 167 A G T 3 S+ 0 0 0 205,-2.7 -1,-0.3 48,-0.2 205,-0.2 0.282 72.4 126.8-112.5 10.1 -43.9 -4.6 11.1 28 168 A E < - 0 0 12 -3,-2.0 2,-0.2 204,-0.2 -4,-0.1 -0.496 46.8-153.7 -72.6 117.3 -42.8 -2.5 8.1 29 169 A P - 0 0 3 0, 0.0 2,-0.3 0, 0.0 42,-0.2 -0.647 23.3-108.8 -88.2 155.5 -44.0 1.0 8.6 30 170 A V E - H 0 70C 0 40,-2.8 40,-2.5 -2,-0.2 2,-0.4 -0.676 42.5-158.5 -73.5 135.2 -44.7 3.2 5.6 31 171 A A E -GH 17 69C 6 -14,-3.1 -14,-2.6 -2,-0.3 2,-0.5 -0.969 19.6-174.6-123.6 125.8 -41.9 5.8 5.7 32 172 A I E -GH 16 68C 0 36,-2.6 36,-2.6 -2,-0.4 2,-0.4 -0.967 12.4-176.3-115.9 125.0 -41.8 9.3 4.1 33 173 A R E -GH 15 67C 138 -18,-2.9 -18,-0.6 -2,-0.5 34,-0.3 -0.961 9.3-153.8-125.9 125.1 -38.5 11.1 4.4 34 174 A F E -G 14 0C 2 32,-4.0 4,-0.1 -2,-0.4 32,-0.0 -0.628 20.6-136.1 -99.1 156.5 -37.8 14.6 3.1 35 175 A D S S+ 0 0 53 -22,-1.2 2,-0.3 -2,-0.2 -1,-0.1 0.368 93.1 44.8 -86.4 4.9 -34.4 16.1 2.1 36 176 A E S S- 0 0 88 -23,-0.2 -2,-0.1 30,-0.1 2,-0.1 -0.955 96.9 -92.4-142.7 158.2 -35.3 19.2 4.1 37 177 A N - 0 0 94 -2,-0.3 2,-0.8 1,-0.1 29,-0.2 -0.416 39.5-130.2 -75.5 148.9 -36.8 20.0 7.5 38 178 A I - 0 0 6 27,-2.4 3,-0.4 1,-0.2 56,-0.1 -0.799 24.0-178.9-114.2 95.6 -40.6 20.4 7.6 39 179 A A S S+ 0 0 48 -2,-0.8 2,-1.0 55,-0.4 55,-0.2 0.893 82.7 48.4 -50.2 -46.4 -42.0 23.4 9.3 40 180 A D >> + 0 0 74 53,-3.2 4,-1.9 1,-0.2 3,-0.7 -0.581 61.7 166.1-108.0 77.4 -45.6 22.4 8.6 41 181 A R H 3> S+ 0 0 20 -2,-1.0 4,-2.8 -3,-0.4 5,-0.3 0.933 77.0 55.6 -54.1 -54.0 -46.0 18.8 9.6 42 182 A G H 3> S+ 0 0 32 224,-0.4 4,-2.4 1,-0.2 -1,-0.3 0.827 107.6 51.7 -48.0 -37.5 -49.8 18.8 9.5 43 183 A A H <> S+ 0 0 19 -3,-0.7 4,-1.7 2,-0.2 -1,-0.2 0.984 109.9 47.0 -62.2 -57.0 -49.6 20.0 6.0 44 184 A A H < S+ 0 0 0 -4,-1.9 -2,-0.2 1,-0.3 3,-0.2 0.864 112.7 50.7 -52.5 -43.4 -47.2 17.2 4.9 45 185 A E H >< S+ 0 0 38 -4,-2.8 3,-2.0 1,-0.2 -1,-0.3 0.941 107.2 53.4 -60.3 -46.0 -49.4 14.7 6.6 46 186 A K H 3< S+ 0 0 191 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.805 105.1 55.9 -61.2 -29.1 -52.5 16.1 4.8 47 187 A A T 3< S+ 0 0 12 -4,-1.7 40,-2.0 -3,-0.2 2,-0.6 0.361 91.5 84.4 -84.9 5.6 -50.7 15.6 1.5 48 188 A I E < -C 86 0A 11 -3,-2.0 2,-0.5 38,-0.2 38,-0.2 -0.934 58.5-170.2-118.7 109.5 -50.1 11.9 2.0 49 189 A K E -C 85 0A 130 36,-2.8 36,-3.7 -2,-0.6 2,-0.4 -0.863 3.2-171.6-100.7 131.2 -52.9 9.5 1.1 50 190 A I E -C 84 0A 29 -2,-0.5 2,-0.4 34,-0.2 34,-0.2 -0.989 2.4-170.9-127.5 123.9 -52.5 5.8 2.2 51 191 A T E -C 83 0A 80 32,-2.2 32,-2.5 -2,-0.4 2,-0.3 -0.904 5.3-172.9-112.3 144.4 -54.9 3.1 1.0 52 192 A T E -C 82 0A 12 -2,-0.4 30,-0.2 30,-0.2 28,-0.1 -0.994 17.5-128.6-137.3 142.9 -54.9 -0.4 2.5 53 193 A N E S+C 81 0A 111 28,-1.8 28,-2.2 -2,-0.3 -2,-0.0 -0.949 105.1 32.2-141.5 116.8 -56.7 -3.6 1.5 54 194 A P S S- 0 0 62 0, 0.0 -1,-0.1 0, 0.0 23,-0.1 0.496 116.8-115.5 -57.8 148.9 -58.1 -5.0 3.7 55 195 A P + 0 0 117 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.373 41.8 176.3 -62.6 143.7 -58.7 -1.5 5.1 56 196 A V - 0 0 68 -4,-0.0 2,-0.2 -3,-0.0 -4,-0.1 -0.981 32.4-110.2-145.7 143.8 -57.0 -1.0 8.5 57 197 A E + 0 0 102 -2,-0.3 16,-0.6 2,-0.0 2,-0.2 -0.562 45.8 162.5 -76.1 145.3 -56.8 2.2 10.6 58 198 A G E -I 72 0C 18 14,-0.2 2,-0.3 -2,-0.2 12,-0.0 -0.852 17.1-157.4-150.8-176.9 -53.3 3.8 10.9 59 199 A A E -I 71 0C 15 12,-1.3 12,-1.2 -2,-0.2 2,-0.4 -0.991 20.5-101.8-169.4 153.9 -51.7 7.1 11.8 60 200 A F E +I 70 0C 27 -2,-0.3 2,-0.3 202,-0.2 205,-0.3 -0.705 29.6 172.7 -94.1 137.3 -48.6 9.4 11.4 61 201 A Y E -I 69 0C 30 8,-1.9 8,-2.0 -2,-0.4 2,-0.4 -0.997 25.2-133.0-136.3 138.2 -45.8 9.8 13.9 62 202 A W E -I 68 0C 2 -2,-0.3 6,-0.2 6,-0.2 3,-0.1 -0.736 12.8-169.2 -95.9 134.3 -42.6 11.8 13.2 63 203 A L S S- 0 0 12 4,-2.2 2,-0.3 -2,-0.4 -1,-0.1 0.750 76.1 -24.9 -89.9 -26.9 -39.2 10.4 14.0 64 204 A N S S- 0 0 73 3,-1.1 3,-0.5 0, 0.0 -1,-0.2 -0.844 88.8 -65.9-163.4-161.7 -37.4 13.7 13.4 65 205 A N S S+ 0 0 80 -2,-0.3 -27,-2.4 1,-0.2 3,-0.1 0.590 127.9 33.4 -86.5 -6.2 -38.0 16.9 11.5 66 206 A R S S+ 0 0 102 -29,-0.2 -32,-4.0 1,-0.1 2,-0.4 0.277 107.9 71.2-126.4 10.0 -37.7 15.4 8.0 67 207 A E E -H 33 0C 17 -3,-0.5 -4,-2.2 -34,-0.3 -3,-1.1 -0.947 50.6-177.2-135.3 120.2 -39.1 11.9 8.5 68 208 A V E -HI 32 62C 0 -36,-2.6 -36,-2.6 -2,-0.4 2,-0.3 -0.816 10.8-159.4-105.8 151.8 -42.8 10.9 9.0 69 209 A R E -HI 31 61C 9 -8,-2.0 -8,-1.9 -2,-0.3 2,-0.4 -0.919 2.5-161.2-127.8 154.3 -43.9 7.2 9.6 70 210 A W E +HI 30 60C 24 -40,-2.5 -40,-2.8 -2,-0.3 -10,-0.2 -0.989 21.6 144.8-140.1 131.9 -47.2 5.5 9.2 71 211 A R E - 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