==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 28-NOV-01 1KGQ . COMPND 2 MOLECULE: 2,3,4,5-TETRAHYDROPYRIDINE-2-CARBOXYLATE N- . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM BOVIS; . AUTHOR T.W.BEAMAN,K.W.VOGEL,D.G.DRUECKHAMMER,J.S.BLANCHARD,S.L.RODE . 274 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13921.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 209 76.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 53 19.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 28 10.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 0.4 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 . 34 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 45 16.4 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 0 0 0 2 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 15 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 PARALLEL BRIDGES PER LADDER . 2 1 0 2 0 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 0 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 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 1 A M > 0 0 130 0, 0.0 4,-3.8 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 -17.6 35.6 117.5 -8.1 2 2 A Q H > + 0 0 60 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.906 360.0 60.0 -75.8 -38.3 32.2 118.9 -7.1 3 3 A Q H 4 S+ 0 0 180 1,-0.2 4,-0.4 2,-0.2 -1,-0.2 0.723 118.5 30.9 -58.3 -21.6 31.1 118.2 -10.7 4 4 A L H > S+ 0 0 29 -3,-0.2 4,-2.4 2,-0.1 -2,-0.2 0.791 113.9 59.1-100.9 -50.7 31.9 114.5 -9.8 5 5 A Q H X S+ 0 0 62 -4,-3.8 4,-2.2 1,-0.2 -3,-0.2 0.847 105.5 53.6 -49.7 -34.7 31.2 114.5 -6.1 6 6 A N H X S+ 0 0 93 -4,-2.7 4,-1.1 2,-0.2 -1,-0.2 0.951 108.3 42.5 -66.7 -55.2 27.7 115.6 -6.9 7 7 A V H > S+ 0 0 30 -4,-0.4 4,-2.3 -5,-0.2 3,-0.4 0.898 115.4 55.6 -54.8 -46.3 26.5 112.9 -9.4 8 8 A I H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.943 107.5 44.2 -55.5 -57.8 28.2 110.4 -7.2 9 9 A E H X S+ 0 0 73 -4,-2.2 4,-0.6 -5,-0.2 -1,-0.2 0.695 111.4 57.5 -64.5 -18.0 26.4 111.2 -3.9 10 10 A S H >X S+ 0 0 56 -4,-1.1 3,-1.0 -3,-0.4 4,-0.7 0.978 109.0 42.1 -74.6 -54.8 23.2 111.3 -5.8 11 11 A A H >< S+ 0 0 0 -4,-2.3 3,-1.5 1,-0.3 4,-0.2 0.876 102.2 67.9 -58.3 -43.1 23.4 107.8 -7.2 12 12 A F H >< S+ 0 0 36 -4,-2.2 3,-1.4 1,-0.3 -1,-0.3 0.823 94.7 57.7 -48.8 -36.1 24.6 106.2 -4.0 13 13 A E H << S+ 0 0 72 -3,-1.0 3,-0.3 -4,-0.6 -1,-0.3 0.895 111.4 42.5 -64.9 -32.3 21.3 106.9 -2.4 14 14 A R T XX S+ 0 0 123 -3,-1.5 3,-1.7 -4,-0.7 4,-0.6 0.135 80.0 127.6 -95.9 13.9 19.7 104.9 -5.3 15 15 A R G X4 + 0 0 120 -3,-1.4 3,-1.1 1,-0.3 -1,-0.2 0.814 67.5 52.2 -40.4 -50.3 22.4 102.1 -5.0 16 16 A A G 34 S+ 0 0 79 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.732 111.2 48.4 -65.5 -21.6 20.0 99.1 -4.7 17 17 A D G <4 S+ 0 0 111 -3,-1.7 2,-0.4 2,-0.0 -1,-0.2 0.412 91.6 93.9 -97.9 -0.7 18.0 100.2 -7.8 18 18 A I << + 0 0 14 -3,-1.1 51,-0.0 -4,-0.6 -7,-0.0 -0.739 47.6 167.1 -94.9 146.8 20.9 100.8 -10.1 19 19 A T > - 0 0 48 -2,-0.4 4,-1.4 50,-0.1 3,-0.3 -0.934 53.5 -93.7-149.6 163.4 22.1 98.1 -12.4 20 20 A P T 4 S+ 0 0 50 0, 0.0 51,-0.1 0, 0.0 49,-0.1 0.586 123.5 43.4 -57.4 -11.1 24.4 97.9 -15.3 21 21 A A T 4 S+ 0 0 91 49,-0.1 48,-0.1 1,-0.1 -3,-0.0 0.752 114.3 41.8-107.3 -33.2 21.3 98.3 -17.6 22 22 A N T 4 S+ 0 0 93 -3,-0.3 2,-0.2 -5,-0.1 -1,-0.1 0.492 85.8 116.5 -92.7 -6.3 19.3 100.9 -16.1 23 23 A V < - 0 0 22 -4,-1.4 2,-0.2 45,-0.1 -5,-0.0 -0.471 65.8-122.9 -69.3 132.3 22.2 103.2 -15.2 24 24 A D > - 0 0 76 -2,-0.2 4,-2.1 1,-0.1 3,-0.2 -0.487 19.6-114.7 -74.6 144.8 22.2 106.6 -17.0 25 25 A T H > S+ 0 0 99 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.809 112.3 57.5 -46.2 -40.3 25.2 107.6 -19.1 26 26 A V H > S+ 0 0 84 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.977 108.5 41.6 -55.0 -66.7 26.0 110.5 -16.8 27 27 A T H > S+ 0 0 9 1,-0.2 4,-2.2 2,-0.2 5,-0.3 0.881 114.6 54.2 -53.2 -38.5 26.5 108.5 -13.6 28 28 A R H X S+ 0 0 99 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.965 109.3 45.6 -61.8 -54.8 28.3 105.8 -15.5 29 29 A E H X S+ 0 0 117 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.866 113.8 51.7 -57.4 -37.4 30.9 108.2 -17.0 30 30 A A H X S+ 0 0 10 -4,-2.3 4,-2.8 2,-0.2 -1,-0.2 0.892 109.1 45.5 -67.0 -46.0 31.4 109.8 -13.6 31 31 A V H X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 5,-0.3 0.957 113.0 54.5 -64.9 -42.3 32.0 106.7 -11.6 32 32 A N H X S+ 0 0 70 -4,-2.5 4,-1.6 -5,-0.3 -2,-0.2 0.915 108.7 46.6 -54.2 -46.7 34.3 105.8 -14.3 33 33 A Q H X S+ 0 0 115 -4,-2.1 4,-0.9 1,-0.2 -1,-0.2 0.896 110.9 52.3 -61.8 -46.7 36.2 109.1 -14.0 34 34 A V H X S+ 0 0 0 -4,-2.8 4,-1.3 1,-0.2 3,-0.4 0.863 108.6 49.5 -60.4 -37.3 36.5 108.8 -10.3 35 35 A I H X S+ 0 0 15 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.841 107.1 56.8 -69.7 -34.1 38.0 105.3 -10.5 36 36 A G H X S+ 0 0 34 -4,-1.6 4,-0.5 -5,-0.3 -1,-0.2 0.741 107.2 48.8 -69.6 -20.4 40.5 106.5 -13.0 37 37 A L H X>S+ 0 0 43 -4,-0.9 6,-1.9 -3,-0.4 5,-0.7 0.732 109.1 50.4 -89.9 -32.0 41.7 109.2 -10.6 38 38 A L H ><5S+ 0 0 5 -4,-1.3 3,-0.9 1,-0.2 -2,-0.2 0.891 107.4 54.6 -70.8 -40.2 42.1 106.8 -7.8 39 39 A D H 3<5S+ 0 0 23 -4,-2.1 78,-0.4 1,-0.2 -2,-0.2 0.812 110.2 49.1 -58.4 -31.8 44.0 104.6 -10.1 40 40 A S H 3<5S- 0 0 77 -4,-0.5 -1,-0.2 76,-0.1 -2,-0.2 0.531 107.5-119.9 -83.8 -19.6 46.4 107.7 -10.8 41 41 A G T <<5S+ 0 0 20 -3,-0.9 -3,-0.1 -4,-0.7 -2,-0.1 0.282 86.3 116.1 88.4 -7.9 47.0 108.7 -7.2 42 42 A A S -A 52 0A 80 3,-3.4 3,-1.5 -2,-0.5 -2,-0.0 -0.998 67.1 -6.1-141.1 131.9 45.5 116.5 7.2 50 50 A D T 3 S- 0 0 170 -2,-0.4 3,-0.1 1,-0.3 -1,-0.1 0.846 132.0 -57.2 50.4 36.5 46.6 118.6 10.1 51 51 A G T 3 S+ 0 0 63 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.777 119.5 105.3 68.0 28.6 48.0 115.3 11.5 52 52 A Q E < S-A 49 0A 50 -3,-1.5 -3,-3.4 2,-0.0 2,-0.4 -0.998 70.6-125.7-137.3 134.2 44.7 113.5 11.5 53 53 A W E -A 48 0A 56 -2,-0.4 2,-0.4 -5,-0.3 -5,-0.3 -0.698 31.2-164.8 -79.6 132.3 43.7 110.9 8.9 54 54 A V E -A 47 0A 57 -7,-4.1 -7,-1.7 -2,-0.4 2,-0.5 -0.962 12.6-138.7-125.5 138.9 40.4 111.8 7.2 55 55 A T E -A 46 0A 35 -2,-0.4 2,-1.2 -9,-0.2 -9,-0.2 -0.761 4.6-149.1 -94.9 127.9 38.1 109.7 5.2 56 56 A H >> - 0 0 53 -11,-3.0 3,-2.7 -2,-0.5 4,-1.1 -0.724 16.4-171.3 -89.9 81.6 36.5 111.0 2.0 57 57 A Q H 3> S+ 0 0 71 -2,-1.2 4,-2.6 1,-0.3 5,-0.2 0.807 79.3 63.4 -45.4 -37.0 33.3 109.0 2.2 58 58 A W H 3> S+ 0 0 28 1,-0.2 4,-1.3 2,-0.2 -1,-0.3 0.779 101.3 52.5 -62.7 -24.2 32.2 110.1 -1.3 59 59 A L H <> S+ 0 0 0 -3,-2.7 4,-1.6 2,-0.2 -1,-0.2 0.899 107.1 50.1 -79.6 -34.1 35.2 108.3 -2.7 60 60 A K H X S+ 0 0 15 -4,-1.1 4,-2.6 1,-0.2 -2,-0.2 0.911 108.9 56.4 -63.6 -40.4 34.3 105.0 -0.8 61 61 A K H X S+ 0 0 60 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.869 104.1 50.1 -60.1 -40.6 30.8 105.5 -2.3 62 62 A A H X S+ 0 0 0 -4,-1.3 4,-1.5 2,-0.2 -1,-0.2 0.874 108.6 52.6 -67.8 -36.0 32.1 105.6 -5.8 63 63 A V H >X S+ 0 0 0 -4,-1.6 3,-0.9 1,-0.2 4,-0.7 0.986 111.1 47.8 -62.5 -51.0 34.1 102.4 -5.2 64 64 A L H >< S+ 0 0 46 -4,-2.6 3,-1.3 1,-0.3 4,-0.2 0.879 109.7 53.0 -51.8 -45.7 31.0 100.8 -4.1 65 65 A L H >X S+ 0 0 0 -4,-2.2 3,-1.9 1,-0.3 4,-1.5 0.733 91.3 72.3 -68.2 -24.8 29.0 102.0 -7.1 66 66 A S H -C 112 0C 66 24,-0.2 3,-1.3 1,-0.1 4,-0.3 -0.694 25.0-140.2 -84.1 123.7 43.2 94.3 -14.3 89 89 A K G > S+ 0 0 9 22,-2.0 3,-0.5 -2,-0.6 -1,-0.1 0.873 96.2 39.8 -47.5 -50.2 45.3 97.4 -13.7 90 90 A F G > S+ 0 0 31 21,-0.5 3,-0.9 1,-0.2 -1,-0.2 0.427 80.8 102.8 -88.4 1.8 48.3 96.2 -15.7 91 91 A A G < S+ 0 0 86 -3,-1.3 -1,-0.2 1,-0.2 -2,-0.1 0.776 88.8 39.9 -57.3 -29.5 46.7 94.6 -18.6 92 92 A D G < S+ 0 0 93 -3,-0.5 -1,-0.2 -4,-0.3 -2,-0.1 0.603 90.8 112.9 -97.3 -7.4 47.4 97.5 -20.9 93 93 A Y < - 0 0 25 -3,-0.9 2,-0.2 -4,-0.1 -3,-0.0 -0.220 42.9-168.9 -64.6 150.2 51.0 98.4 -19.7 94 94 A D > - 0 0 95 1,-0.0 4,-2.3 0, 0.0 5,-0.2 -0.731 44.9 -86.8-127.5 174.5 54.1 97.9 -21.9 95 95 A E H > S+ 0 0 145 -2,-0.2 4,-3.4 1,-0.2 5,-0.2 0.836 125.1 57.7 -54.6 -35.5 57.8 98.1 -20.9 96 96 A A H > S+ 0 0 58 2,-0.2 4,-3.2 1,-0.2 -1,-0.2 0.953 109.6 42.7 -60.6 -50.4 57.8 101.8 -21.4 97 97 A R H > S+ 0 0 85 2,-0.2 4,-3.2 1,-0.2 -1,-0.2 0.885 114.9 49.5 -64.8 -39.6 55.1 102.5 -19.0 98 98 A F H X>S+ 0 0 64 -4,-2.3 4,-2.5 2,-0.2 5,-0.5 0.955 113.7 47.4 -64.5 -46.0 56.4 100.0 -16.5 99 99 A Q H <5S+ 0 0 129 -4,-3.4 -2,-0.2 1,-0.2 -1,-0.2 0.926 114.9 45.9 -59.1 -46.9 59.9 101.6 -16.8 100 100 A K H <5S+ 0 0 151 -4,-3.2 -1,-0.2 -5,-0.2 -2,-0.2 0.907 112.3 50.8 -62.4 -43.4 58.3 105.0 -16.4 101 101 A E H <5S- 0 0 46 -4,-3.2 -2,-0.2 -5,-0.2 -1,-0.2 0.823 95.3-149.2 -70.9 -26.8 56.2 103.9 -13.5 102 102 A G T <5 + 0 0 6 -4,-2.5 18,-3.7 1,-0.2 2,-0.2 0.750 48.6 110.9 70.4 31.4 59.2 102.4 -11.6 103 103 A F < - 0 0 16 -5,-0.5 2,-0.4 16,-0.2 19,-0.2 -0.763 59.9-119.0-126.7 172.9 57.9 99.5 -9.5 104 104 A R E -d 122 0D 113 17,-2.6 19,-3.1 -2,-0.2 2,-0.6 -0.960 17.3-164.5-119.5 134.6 58.4 95.7 -9.7 105 105 A V E -d 123 0D 42 -2,-0.4 19,-0.1 17,-0.2 17,-0.1 -0.896 8.5-157.7-122.2 103.3 55.6 93.3 -10.2 106 106 A V > - 0 0 31 17,-2.6 3,-3.5 -2,-0.6 20,-0.2 -0.665 37.5 -77.0 -84.2 122.8 56.4 89.6 -9.5 107 107 A P T 3 S+ 0 0 108 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.353 115.8 17.5 -62.2 136.6 54.2 87.0 -11.1 108 108 A P T 3 S+ 0 0 88 0, 0.0 16,-0.1 0, 0.0 -2,-0.1 -0.789 87.9 130.0-105.5 43.7 51.7 86.2 -10.4 109 109 A A < - 0 0 14 -3,-3.5 2,-0.4 14,-0.2 18,-0.2 -0.169 41.2-159.7 -46.1 143.0 51.1 89.4 -8.3 110 110 A T E -m 127 0E 52 16,-2.5 18,-1.9 -3,-0.1 2,-0.4 -0.994 15.1-174.6-137.8 140.1 47.7 91.0 -9.2 111 111 A V E -m 128 0E 3 -2,-0.4 -22,-2.0 16,-0.2 -21,-0.5 -0.994 19.9-132.5-137.2 133.4 46.3 94.5 -8.9 112 112 A R B > -C 88 0C 28 16,-2.4 3,-0.7 -2,-0.4 -24,-0.2 -0.467 34.4 -99.4 -78.2 152.9 42.8 95.7 -9.6 113 113 A Q T 3 S+ 0 0 72 -26,-2.6 -1,-0.1 1,-0.2 3,-0.1 -0.395 108.2 48.7 -67.5 144.6 42.3 98.9 -11.6 114 114 A G T 3 S+ 0 0 0 1,-0.4 17,-2.2 16,-0.2 2,-0.4 0.590 87.4 110.6 98.2 10.3 41.5 101.8 -9.3 115 115 A A < - 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