==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 19-OCT-05 2BCF . COMPND 2 MOLECULE: PROBABLE D-ALANYL-D-ALANINE CARBOXYPEPTIDASE . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR I.KRIEGER,M.YU,E.BURSEY,L.-W.HUNG,T.C.TERWILLIGER,TB . 261 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10866.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 167 64.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 51 19.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 9 3.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 72 27.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 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 0 0 0 1 0 2 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 3 1 1 2 0 1 0 2 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 . 2 0 0 0 1 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 29 A V 0 0 129 0, 0.0 29,-1.7 0, 0.0 258,-0.1 0.000 360.0 360.0 360.0 -26.3 -10.8 31.2 85.8 2 30 A Q - 0 0 59 27,-0.2 27,-0.2 256,-0.1 3,-0.1 -0.918 360.0 -83.2-147.6 155.3 -12.9 28.0 85.4 3 31 A P > - 0 0 14 0, 0.0 3,-2.4 0, 0.0 256,-0.1 -0.255 52.3 -98.3 -57.2 134.7 -14.3 26.6 82.2 4 32 A A T 3 S+ 0 0 110 1,-0.2 3,-0.1 255,-0.0 0, 0.0 -0.309 111.8 20.9 -46.8 127.1 -17.6 28.0 81.0 5 33 A G T 3 S+ 0 0 86 1,-0.3 -1,-0.2 -3,-0.1 2,-0.0 0.261 92.6 126.1 94.4 -13.2 -20.4 25.6 82.2 6 34 A S < - 0 0 27 -3,-2.4 -1,-0.3 1,-0.1 3,-0.1 -0.347 64.9 -99.9 -73.2 161.4 -18.3 23.9 84.9 7 35 A V - 0 0 92 1,-0.1 -1,-0.1 242,-0.1 246,-0.0 -0.455 45.8 -77.9 -86.2 158.1 -19.8 23.8 88.4 8 36 A P - 0 0 110 0, 0.0 -1,-0.1 0, 0.0 -6,-0.0 -0.119 41.1-133.7 -46.7 131.6 -19.0 26.1 91.4 9 37 A I - 0 0 26 -3,-0.1 237,-0.1 240,-0.0 236,-0.0 -0.858 27.4-117.1 -93.4 122.4 -15.7 25.3 93.1 10 38 A P - 0 0 76 0, 0.0 2,-0.1 0, 0.0 239,-0.1 -0.309 31.0-115.3 -63.1 143.0 -16.3 25.3 96.8 11 39 A D + 0 0 126 2,-0.0 234,-0.0 234,-0.0 3,-0.0 -0.397 37.0 171.3 -80.1 149.9 -14.3 27.9 98.8 12 40 A G - 0 0 13 2,-0.3 227,-0.1 -2,-0.1 226,-0.1 -0.850 47.3 -82.0-148.4-178.3 -11.6 27.1 101.4 13 41 A P S S+ 0 0 19 0, 0.0 218,-0.3 0, 0.0 226,-0.1 0.847 91.7 97.5 -66.2 -35.2 -8.9 28.8 103.5 14 42 A A - 0 0 0 216,-0.2 -2,-0.3 1,-0.2 215,-0.2 -0.305 61.5-154.5 -57.9 132.1 -6.1 29.0 100.8 15 43 A Q S S+ 0 0 68 213,-1.9 2,-0.4 1,-0.2 214,-0.2 0.747 78.5 29.2 -80.1 -28.6 -6.2 32.6 99.4 16 44 A T E S+A 228 0A 1 212,-1.5 212,-3.2 17,-0.1 2,-0.3 -0.984 73.0 151.1-130.6 151.1 -4.6 31.5 96.1 17 45 A W E -AB 227 31A 21 14,-1.7 14,-2.1 -2,-0.4 2,-0.3 -0.966 22.0-156.8-163.8 173.1 -4.7 28.2 94.3 18 46 A I E -AB 226 30A 0 208,-1.4 208,-1.3 -2,-0.3 2,-0.5 -0.976 7.7-153.2-159.0 141.8 -4.6 26.4 90.9 19 47 A V E +AB 225 29A 0 10,-3.2 9,-2.7 -2,-0.3 10,-1.4 -0.989 28.9 167.3-120.5 119.3 -5.8 23.1 89.6 20 48 A A E -AB 224 27A 1 204,-3.5 204,-3.1 -2,-0.5 2,-0.6 -0.908 41.1-105.5-130.0 161.6 -3.7 21.7 86.7 21 49 A D E > -A 223 0A 7 5,-2.9 4,-2.0 -2,-0.3 202,-0.3 -0.797 25.7-150.5 -84.7 121.8 -3.3 18.5 84.7 22 50 A L T 4 S+ 0 0 7 200,-2.2 201,-0.2 -2,-0.6 -1,-0.1 0.811 92.5 37.0 -66.4 -31.9 -0.0 16.9 85.7 23 51 A D T 4 S+ 0 0 89 199,-0.7 -1,-0.2 1,-0.1 200,-0.1 0.914 125.1 34.3 -89.5 -42.4 0.6 15.3 82.3 24 52 A S T 4 S- 0 0 62 2,-0.1 -2,-0.2 1,-0.0 -1,-0.1 0.645 91.5-134.6 -87.5 -14.6 -0.8 17.8 79.9 25 53 A G < + 0 0 4 -4,-2.0 237,-3.2 1,-0.2 2,-0.2 0.587 54.4 146.7 66.0 5.0 0.2 21.0 81.7 26 54 A Q E - C 0 261A 55 235,-0.2 -5,-2.9 -5,-0.1 2,-0.5 -0.529 48.6-127.3 -72.4 142.9 -3.3 22.4 81.0 27 55 A V E -BC 20 260A 8 233,-3.9 232,-3.3 -7,-0.2 233,-1.1 -0.786 23.1-177.7 -88.7 126.2 -4.8 24.7 83.7 28 56 A L E - 0 0 1 -9,-2.7 2,-0.3 -2,-0.5 -8,-0.2 0.753 65.1 -31.8 -89.6 -32.0 -8.3 23.6 84.7 29 57 A A E +B 19 0A 0 -10,-1.4 -10,-3.2 -27,-0.2 -1,-0.4 -0.929 58.3 179.7-179.0 158.5 -8.9 26.5 87.1 30 58 A G E -B 18 0A 3 -29,-1.7 2,-0.4 -2,-0.3 -12,-0.2 -0.972 23.6-139.5-166.6 156.5 -7.3 28.9 89.5 31 59 A R E S-B 17 0A 87 -14,-2.1 -14,-1.7 -2,-0.3 118,-0.1 -0.959 91.2 -28.5-118.9 111.9 -7.8 31.8 91.9 32 60 A D S > S+ 0 0 90 -2,-0.4 3,-2.7 -16,-0.2 117,-0.3 0.849 80.0 167.8 56.7 32.5 -5.0 34.5 91.8 33 61 A Q T 3 S+ 0 0 44 1,-0.3 117,-2.6 -16,-0.2 118,-0.4 0.653 71.4 49.6 -58.7 -15.7 -2.6 31.7 90.7 34 62 A N T 3 S+ 0 0 103 115,-0.2 2,-0.3 114,-0.1 -1,-0.3 0.370 79.8 111.6-104.0 5.5 -0.1 34.3 89.7 35 63 A V < - 0 0 63 -3,-2.7 114,-0.4 1,-0.1 2,-0.2 -0.631 69.0-122.6 -77.6 133.3 -0.1 36.4 92.9 36 64 A A + 0 0 56 -2,-0.3 112,-0.2 112,-0.1 -2,-0.1 -0.543 41.5 155.6 -76.8 137.5 3.3 36.1 94.8 37 65 A H B -F 147 0B 36 110,-2.8 110,-1.7 -2,-0.2 171,-0.1 -0.959 51.7 -77.6-147.6 168.1 3.4 34.9 98.4 38 66 A P - 0 0 24 0, 0.0 191,-0.3 0, 0.0 108,-0.2 -0.468 35.1-151.5 -72.0 141.5 6.0 33.2 100.5 39 67 A P > - 0 0 3 0, 0.0 3,-1.5 0, 0.0 106,-0.1 0.662 18.2-171.9 -86.9 -20.5 6.3 29.5 99.8 40 68 A A G > S- 0 0 1 104,-0.4 3,-2.5 97,-0.3 4,-0.2 -0.172 70.5 -12.7 47.1-150.2 7.5 28.1 103.2 41 69 A S G > S+ 0 0 15 1,-0.3 3,-1.8 2,-0.2 4,-0.3 0.533 119.5 82.9 -63.6 -8.2 8.5 24.5 103.0 42 70 A T G X> S+ 0 0 2 -3,-1.5 3,-2.0 1,-0.3 4,-0.5 0.856 81.0 69.0 -60.2 -28.2 7.0 23.9 99.5 43 71 A I H X> S+ 0 0 3 -3,-2.5 4,-2.1 1,-0.3 3,-0.6 0.717 78.9 78.8 -58.0 -20.5 10.3 25.4 98.3 44 72 A K H <> S+ 0 0 0 -3,-1.8 4,-2.8 92,-0.3 -1,-0.3 0.810 84.9 61.3 -63.6 -26.6 11.9 22.2 99.5 45 73 A V H <> S+ 0 0 1 -3,-2.0 4,-2.2 -4,-0.3 -1,-0.3 0.912 103.3 48.3 -62.6 -40.7 10.7 20.6 96.3 46 74 A L H - 0 0 98 -2,-0.4 3,-2.4 1,-0.1 29,-0.4 -0.705 25.4-128.5 -78.4 133.6 24.3 10.9 93.0 57 85 A L T 3 S+ 0 0 32 -2,-0.4 29,-1.9 1,-0.3 28,-0.3 0.729 108.2 51.3 -52.9 -27.2 21.8 9.2 95.4 58 86 A N T 3 S+ 0 0 137 27,-0.2 -1,-0.3 26,-0.2 -2,-0.0 0.542 83.8 111.4 -86.9 -15.9 24.7 7.1 96.9 59 87 A S < - 0 0 52 -3,-2.4 26,-1.8 25,-0.1 2,-0.3 -0.306 53.4-156.6 -59.9 151.8 26.9 10.1 97.6 60 88 A T E -G 84 0C 80 24,-0.2 2,-0.3 25,-0.1 24,-0.2 -0.772 12.6-163.1-122.4 169.5 27.5 10.8 101.3 61 89 A V E -G 83 0C 17 22,-1.6 22,-1.5 -2,-0.3 2,-0.6 -0.984 21.2-129.4-150.3 146.9 28.5 13.8 103.4 62 90 A V E -G 82 0C 81 -2,-0.3 20,-0.2 20,-0.2 19,-0.1 -0.915 39.9-121.9 -94.4 122.5 29.7 14.1 107.0 63 91 A A - 0 0 3 18,-2.2 17,-2.7 -2,-0.6 2,-0.2 -0.349 17.7-141.9 -71.5 147.6 27.6 16.7 108.7 64 92 A D > - 0 0 82 15,-0.2 4,-0.8 16,-0.1 17,-0.1 -0.560 29.2-108.6 -94.0 165.4 29.0 19.9 110.3 65 93 A V T >4 S+ 0 0 80 -2,-0.2 3,-1.0 1,-0.2 4,-0.4 0.890 122.4 56.7 -59.9 -40.4 27.6 21.4 113.4 66 94 A A G >4 S+ 0 0 67 1,-0.3 3,-1.1 2,-0.2 -1,-0.2 0.885 100.4 57.7 -64.1 -37.3 26.2 24.1 111.3 67 95 A D G 34 S+ 0 0 11 1,-0.2 36,-0.3 35,-0.1 -1,-0.3 0.801 106.6 49.9 -52.9 -32.7 24.3 21.6 109.2 68 96 A T G << S+ 0 0 28 -3,-1.0 2,-0.6 -4,-0.8 -1,-0.2 0.463 92.1 85.8 -97.0 -0.5 22.5 20.3 112.4 69 97 A Q < + 0 0 131 -3,-1.1 2,-0.3 -4,-0.4 -1,-0.0 -0.897 57.2 122.2-111.5 117.1 21.4 23.6 113.8 70 98 A A - 0 0 43 -2,-0.6 2,-0.2 32,-0.0 3,-0.1 -0.951 58.7 -85.7-161.5 168.7 18.1 24.9 112.5 71 99 A E S S- 0 0 137 -2,-0.3 27,-0.3 1,-0.2 28,-0.1 -0.530 78.1 -30.2 -86.1 156.2 14.6 26.0 113.3 72 100 A C S S+ 0 0 110 -2,-0.2 -1,-0.2 26,-0.1 2,-0.0 -0.191 111.1 50.4 -44.4 126.8 11.8 23.5 113.8 73 101 A N + 0 0 78 -3,-0.1 25,-3.5 22,-0.1 26,-0.5 0.487 58.3 163.3-125.9 161.7 11.7 21.1 112.3 74 102 A C - 0 0 59 23,-0.3 23,-0.1 24,-0.2 -2,-0.0 -0.959 31.7-150.8-129.0 144.3 14.7 18.7 112.2 75 103 A V - 0 0 23 -2,-0.4 -1,-0.1 13,-0.0 101,-0.1 0.743 62.0 -97.2 -81.9 -23.7 15.0 15.1 111.2 76 104 A G + 0 0 33 1,-0.1 2,-0.1 -3,-0.1 -8,-0.1 0.753 53.2 175.9 112.4 29.2 17.9 14.7 113.5 77 105 A V - 0 0 5 -10,-0.1 -1,-0.1 101,-0.1 101,-0.0 -0.412 18.7-151.7 -55.3 138.0 21.1 15.0 111.6 78 106 A K > - 0 0 87 -2,-0.1 3,-1.9 4,-0.1 -15,-0.4 -0.944 21.8 -97.3-120.1 143.6 24.1 14.9 114.0 79 107 A P T 3 S+ 0 0 66 0, 0.0 -15,-0.2 0, 0.0 3,-0.1 -0.241 107.1 12.6 -62.4 129.1 27.6 16.5 113.7 80 108 A G T 3 S+ 0 0 53 -17,-2.7 2,-0.2 1,-0.3 -16,-0.1 0.347 97.6 121.0 91.3 -11.0 30.2 14.1 112.3 81 109 A R < - 0 0 63 -3,-1.9 -18,-2.2 -17,-0.1 -1,-0.3 -0.545 59.8-120.9 -83.6 154.7 27.7 11.4 111.2 82 110 A S E +G 62 0C 55 -20,-0.2 2,-0.3 -2,-0.2 -20,-0.2 -0.682 30.7 174.6 -98.2 149.4 27.5 10.2 107.6 83 111 A Y E -G 61 0C 1 -22,-1.5 -22,-1.6 -2,-0.3 2,-0.2 -0.993 22.6-131.4-151.8 142.0 24.4 10.4 105.4 84 112 A T E > -G 60 0C 34 -2,-0.3 4,-2.2 -24,-0.2 -24,-0.2 -0.518 30.8-111.7 -87.0 163.1 23.5 9.6 101.8 85 113 A V H > S+ 0 0 0 -26,-1.8 4,-3.2 -29,-0.4 5,-0.2 0.896 119.0 55.4 -60.3 -41.5 21.5 11.9 99.5 86 114 A R H > S+ 0 0 86 -29,-1.9 4,-2.3 -27,-0.3 -1,-0.2 0.975 108.4 47.3 -58.6 -51.9 18.6 9.4 99.6 87 115 A Q H > S+ 0 0 41 -30,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.885 113.1 49.1 -54.7 -41.2 18.5 9.6 103.3 88 116 A L H X S+ 0 0 0 -4,-2.2 4,-3.0 1,-0.2 -1,-0.2 0.915 107.7 53.1 -68.5 -41.5 18.7 13.4 103.2 89 117 A L H X S+ 0 0 2 -4,-3.2 4,-3.1 2,-0.2 5,-0.3 0.905 108.2 53.4 -54.4 -42.8 15.9 13.6 100.7 90 118 A D H X>S+ 0 0 10 -4,-2.3 4,-2.9 -5,-0.2 5,-0.6 0.967 111.0 43.5 -57.3 -59.3 13.8 11.4 103.0 91 119 A G H X5S+ 0 0 0 -4,-2.2 6,-2.5 1,-0.2 4,-1.0 0.910 117.0 49.9 -51.6 -40.8 14.3 13.7 106.0 92 120 A L H <5S+ 0 0 0 -4,-3.0 4,-0.3 4,-0.2 -2,-0.2 0.928 121.8 29.2 -63.0 -48.2 13.7 16.7 103.7 93 121 A L H <5S+ 0 0 7 -4,-3.1 94,-0.2 -5,-0.2 -2,-0.2 0.818 121.8 44.6 -88.4 -35.6 10.5 15.4 102.1 94 122 A L H <5S+ 0 0 2 -4,-2.9 93,-2.1 -5,-0.3 -3,-0.2 0.911 134.3 11.0 -83.3 -40.1 8.8 13.2 104.7 95 123 A V S < - 0 0 0 -6,-2.5 4,-1.9 1,-0.2 -23,-0.3 -0.397 20.8-163.7 -64.6 126.0 13.8 18.7 108.1 98 126 A N H > S+ 0 0 3 -25,-3.5 4,-2.9 -27,-0.3 -24,-0.2 0.804 95.2 57.0 -82.2 -26.4 15.6 22.0 108.0 99 127 A D H > S+ 0 0 2 -26,-0.5 4,-2.7 2,-0.2 5,-0.2 0.946 106.6 48.5 -62.1 -47.5 18.7 20.2 109.1 100 128 A A H > S+ 0 0 0 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.945 112.1 49.6 -55.0 -49.8 18.3 17.9 106.0 101 129 A A H X S+ 0 0 0 -4,-1.9 4,-2.5 1,-0.2 -2,-0.2 0.950 111.8 48.9 -52.9 -48.6 17.9 21.1 103.8 102 130 A N H X S+ 0 0 24 -4,-2.9 4,-1.6 -35,-0.2 -1,-0.2 0.900 112.1 48.5 -57.5 -44.1 21.0 22.5 105.4 103 131 A T H X S+ 0 0 0 -4,-2.7 4,-1.7 -36,-0.3 -1,-0.2 0.895 110.4 48.4 -72.3 -39.8 23.0 19.4 104.8 104 132 A L H X S+ 0 0 0 -4,-2.9 4,-1.7 2,-0.2 -1,-0.2 0.888 109.7 53.8 -59.8 -39.9 22.0 19.0 101.2 105 133 A A H <>S+ 0 0 0 -4,-2.5 5,-2.9 -5,-0.3 -2,-0.2 0.867 103.6 57.6 -64.8 -32.5 22.9 22.7 100.7 106 134 A H H ><5S+ 0 0 60 -4,-1.6 3,-1.3 1,-0.2 -1,-0.2 0.924 108.2 46.5 -58.6 -44.2 26.3 21.8 102.2 107 135 A X H 3<5S+ 0 0 42 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.806 107.5 56.0 -71.0 -29.0 26.7 19.2 99.4 108 136 A L T 3<5S- 0 0 4 -4,-1.7 -1,-0.3 -5,-0.1 -2,-0.2 0.341 133.7 -82.6 -89.3 8.4 25.6 21.6 96.7 109 137 A G T < 5S- 0 0 53 -3,-1.3 4,-0.3 -5,-0.1 -3,-0.2 0.605 81.7 -53.5 107.3 16.0 28.3 24.1 97.7 110 138 A G >< - 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