==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 30-MAY-07 2Q3C . COMPND 2 MOLECULE: CYSTEINE SYNTHASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR G.SCHNEIDER,R.SCHNELL . 303 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13028.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 212 70.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 38 12.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 2.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 0 0.0 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 . 19 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 91 30.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 2.6 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 0 0 2 1 0 0 1 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 1 0 4 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 PARALLEL BRIDGES PER LADDER . 2 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 1 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 1 A M 0 0 220 0, 0.0 2,-0.7 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 137.5 -31.9 -21.3 10.5 2 2 A S + 0 0 133 2,-0.0 2,-0.4 0, 0.0 0, 0.0 -0.777 360.0 137.7-110.0 84.1 -28.6 -21.2 8.7 3 3 A I - 0 0 111 -2,-0.7 2,-0.1 0, 0.0 3,-0.0 -0.990 48.3-132.7-131.3 120.7 -26.5 -18.9 11.0 4 4 A A - 0 0 36 -2,-0.4 3,-0.1 1,-0.1 -2,-0.0 -0.482 9.3-141.6 -69.4 143.4 -22.8 -19.6 11.8 5 5 A E S S- 0 0 154 1,-0.2 2,-0.3 -2,-0.1 -1,-0.1 0.813 82.8 -5.4 -74.6 -34.4 -22.0 -19.3 15.6 6 6 A D S > S- 0 0 56 -3,-0.0 3,-1.5 1,-0.0 4,-0.2 -0.947 81.3 -94.7-151.2 171.6 -18.6 -17.7 14.7 7 7 A I G > S+ 0 0 71 -2,-0.3 3,-1.6 1,-0.3 75,-0.1 0.758 114.9 68.9 -64.8 -23.3 -16.5 -17.0 11.7 8 8 A T G > S+ 0 0 14 1,-0.3 3,-1.1 2,-0.2 -1,-0.3 0.751 89.4 63.6 -69.5 -20.5 -14.5 -20.2 12.0 9 9 A Q G < S+ 0 0 110 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.579 96.6 60.1 -76.4 -8.4 -17.7 -22.2 11.1 10 10 A L G < S+ 0 0 101 -3,-1.6 2,-0.3 -4,-0.2 -1,-0.2 0.153 78.3 116.5-104.7 18.4 -17.5 -20.5 7.7 11 11 A I S < S+ 0 0 24 -3,-1.1 2,-0.1 27,-0.1 27,-0.1 -0.644 70.6 0.9 -84.8 143.9 -14.1 -21.9 6.7 12 12 A G + 0 0 12 -2,-0.3 145,-0.0 23,-0.1 33,-0.0 -0.361 68.3 113.4 78.8-158.9 -13.8 -24.2 3.7 13 13 A R + 0 0 225 1,-0.2 -1,-0.1 -2,-0.1 145,-0.0 0.913 53.7 176.5 49.6 48.7 -16.6 -25.4 1.4 14 14 A T - 0 0 1 1,-0.1 -1,-0.2 19,-0.0 21,-0.1 -0.548 23.8-116.0 -84.7 146.8 -14.9 -23.4 -1.4 15 15 A P - 0 0 51 0, 0.0 19,-2.3 0, 0.0 2,-0.4 -0.303 14.2-127.9 -83.4 165.4 -16.4 -23.6 -4.9 16 16 A L E -A 33 0A 44 17,-0.2 2,-0.4 -2,-0.1 17,-0.2 -0.875 20.7-168.6-107.2 145.2 -15.1 -24.9 -8.2 17 17 A V E -A 32 0A 52 15,-2.3 15,-3.5 -2,-0.4 2,-0.3 -0.999 21.9-123.8-133.9 135.8 -15.0 -22.9 -11.4 18 18 A R E -A 31 0A 140 -2,-0.4 2,-0.4 13,-0.3 13,-0.2 -0.622 26.1-128.2 -74.5 131.4 -14.3 -24.0 -14.9 19 19 A L + 0 0 6 11,-2.8 11,-0.4 -2,-0.3 240,-0.1 -0.701 31.6 173.8 -78.1 136.0 -11.5 -22.1 -16.6 20 20 A R S S+ 0 0 168 -2,-0.4 3,-0.1 238,-0.1 -1,-0.1 0.742 70.2 18.7-113.2 -39.1 -12.6 -20.8 -20.0 21 21 A R S S+ 0 0 131 1,-0.2 2,-1.9 237,-0.1 3,-0.3 0.723 109.6 68.2-112.2 -34.9 -9.9 -18.6 -21.6 22 22 A V S S+ 0 0 0 1,-0.2 -1,-0.2 233,-0.1 -3,-0.1 -0.570 78.1 97.1 -85.0 71.4 -6.7 -19.5 -19.7 23 23 A T > + 0 0 42 -2,-1.9 3,-2.5 -3,-0.1 -1,-0.2 0.045 49.6 170.5-148.1 23.2 -6.8 -22.9 -21.4 24 24 A D T 3 S- 0 0 78 1,-0.3 -3,-0.0 -3,-0.3 255,-0.0 -0.229 76.0 -5.4 -57.4 118.5 -4.5 -22.6 -24.4 25 25 A G T 3 S+ 0 0 59 1,-0.2 -1,-0.3 2,-0.0 2,-0.1 0.394 92.8 152.3 79.6 -1.7 -3.9 -26.0 -26.0 26 26 A A < + 0 0 30 -3,-2.5 253,-0.3 1,-0.2 -1,-0.2 -0.366 25.3 175.7 -61.8 134.9 -5.8 -27.9 -23.3 27 27 A V + 0 0 70 251,-3.5 258,-2.5 253,-0.1 2,-0.3 0.360 69.7 66.5-110.5 -7.6 -7.4 -31.2 -24.3 28 28 A A S S- 0 0 11 250,-1.0 2,-0.4 256,-0.3 259,-0.2 -0.725 94.0-104.1-104.2 161.4 -8.5 -31.8 -20.7 29 29 A D E - b 0 287A 50 257,-2.8 259,-3.0 -2,-0.3 2,-0.5 -0.706 32.7-155.4 -82.2 133.8 -11.1 -29.8 -18.7 30 30 A I E + b 0 288A 3 -11,-0.4 -11,-2.8 -2,-0.4 2,-0.4 -0.960 14.0 178.3-115.1 119.6 -9.5 -27.5 -16.1 31 31 A V E -Ab 18 289A 9 257,-3.0 259,-2.8 -2,-0.5 2,-0.4 -0.957 17.3-142.4-118.4 139.6 -11.5 -26.5 -13.1 32 32 A A E -Ab 17 290A 0 -15,-3.5 -15,-2.3 -2,-0.4 2,-0.6 -0.848 5.2-141.2-105.2 134.9 -10.1 -24.2 -10.3 33 33 A K E -Ab 16 291A 0 257,-2.8 259,-2.7 -2,-0.4 2,-1.3 -0.865 21.6-143.3 -91.6 118.0 -10.8 -24.6 -6.6 34 34 A L E > + b 0 292A 9 -19,-2.3 3,-1.6 -2,-0.6 4,-0.1 -0.618 26.8 171.8 -91.8 86.8 -11.2 -21.0 -5.2 35 35 A E G > + 0 0 0 257,-1.8 3,-1.4 -2,-1.3 -1,-0.2 0.555 67.3 80.5 -76.2 -5.9 -9.6 -20.9 -1.8 36 36 A F G 3 S+ 0 0 27 256,-0.3 -1,-0.3 258,-0.3 5,-0.3 0.587 73.8 79.7 -75.3 -6.3 -9.9 -17.1 -1.6 37 37 A F G < S+ 0 0 122 -3,-1.6 -1,-0.2 -22,-0.1 -2,-0.2 0.605 70.4 105.7 -72.0 -12.3 -13.6 -17.7 -0.6 38 38 A N S X S- 0 0 1 -3,-1.4 3,-2.4 1,-0.1 -27,-0.1 -0.354 91.8-104.6 -62.9 151.1 -12.3 -18.5 2.9 39 39 A P T 3 S+ 0 0 39 0, 0.0 -1,-0.1 0, 0.0 -28,-0.1 0.649 122.1 36.8 -59.4 -20.8 -13.0 -15.7 5.4 40 40 A A T 3 S- 0 0 2 2,-0.3 4,-0.1 34,-0.0 -3,-0.1 0.054 119.1-108.4-116.7 21.9 -9.4 -14.4 5.5 41 41 A N S < S+ 0 0 57 -3,-2.4 254,-1.4 -5,-0.3 2,-0.3 0.578 83.5 81.6 70.5 17.4 -8.9 -15.0 1.7 42 42 A S B > S-F 294 0B 0 252,-0.2 3,-1.7 -6,-0.1 -2,-0.3 -0.996 82.9-112.2-147.9 159.9 -6.6 -18.0 1.7 43 43 A V T >> S+ 0 0 1 250,-2.2 3,-1.3 -2,-0.3 4,-0.6 0.692 104.7 79.2 -51.7 -26.3 -6.4 -21.8 2.1 44 44 A X H 3> S+ 0 0 7 1,-0.3 4,-2.9 249,-0.2 -1,-0.3 0.730 73.1 76.2 -65.3 -21.0 -4.5 -21.3 5.4 45 45 A D H <> S+ 0 0 0 -3,-1.7 4,-2.1 1,-0.2 5,-0.3 0.916 90.7 58.7 -51.1 -43.7 -7.8 -20.6 7.2 46 46 A R H <> S+ 0 0 2 -3,-1.3 4,-1.8 -4,-0.3 -1,-0.2 0.924 112.9 35.2 -52.1 -49.1 -8.4 -24.4 7.0 47 47 A I H X S+ 0 0 1 -4,-0.6 4,-2.9 2,-0.2 5,-0.3 0.827 109.3 63.7 -82.5 -29.6 -5.2 -25.2 9.0 48 48 A G H X S+ 0 0 0 -4,-2.9 4,-1.1 1,-0.2 -2,-0.2 0.950 114.3 34.2 -54.1 -51.2 -5.4 -22.2 11.3 49 49 A V H X S+ 0 0 8 -4,-2.1 4,-3.0 -5,-0.2 5,-0.2 0.875 117.5 54.9 -73.3 -36.6 -8.7 -23.5 12.7 50 50 A A H X S+ 0 0 6 -4,-1.8 4,-3.1 -5,-0.3 5,-0.2 0.942 108.1 46.5 -63.0 -48.9 -7.7 -27.2 12.4 51 51 A M H X S+ 0 0 0 -4,-2.9 4,-1.6 1,-0.2 -1,-0.2 0.818 116.8 45.3 -65.7 -32.8 -4.4 -27.0 14.4 52 52 A L H X S+ 0 0 0 -4,-1.1 4,-2.6 -5,-0.3 -2,-0.2 0.904 113.1 49.2 -76.3 -42.9 -6.2 -25.0 17.1 53 53 A Q H X S+ 0 0 72 -4,-3.0 4,-3.0 2,-0.2 5,-0.2 0.936 111.7 50.4 -55.8 -49.2 -9.2 -27.4 17.2 54 54 A A H X S+ 0 0 34 -4,-3.1 4,-1.4 -5,-0.2 -1,-0.2 0.924 111.3 48.2 -55.5 -44.8 -6.8 -30.3 17.4 55 55 A A H <>S+ 0 0 3 -4,-1.6 5,-2.8 1,-0.2 6,-0.6 0.884 112.9 47.7 -67.0 -39.6 -5.0 -28.6 20.3 56 56 A E H ><5S+ 0 0 55 -4,-2.6 3,-1.4 1,-0.2 -1,-0.2 0.919 111.4 50.3 -63.6 -44.9 -8.2 -27.9 22.1 57 57 A Q H 3<5S+ 0 0 162 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.723 111.1 49.8 -68.6 -22.5 -9.4 -31.4 21.6 58 58 A A T 3<5S- 0 0 67 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.331 113.9-117.9 -96.4 4.3 -6.1 -32.8 23.0 59 59 A G T < 5S+ 0 0 39 -3,-1.4 -3,-0.2 -5,-0.1 -2,-0.1 0.799 76.7 128.2 66.2 31.6 -6.3 -30.5 26.1 60 60 A L < + 0 0 94 -5,-2.8 2,-0.6 -6,-0.2 -4,-0.2 0.572 46.7 87.2 -94.5 -11.7 -3.1 -28.6 25.1 61 61 A I - 0 0 36 -6,-0.6 -2,-0.0 -5,-0.1 6,-0.0 -0.816 61.8-172.6 -93.3 121.4 -4.7 -25.1 25.4 62 62 A K > - 0 0 117 -2,-0.6 3,-1.9 76,-0.2 -2,-0.1 -0.628 40.2 -98.0-110.6 164.9 -4.6 -23.8 28.9 63 63 A P T 3 S+ 0 0 144 0, 0.0 -1,-0.0 0, 0.0 -2,-0.0 0.756 125.8 38.1 -52.1 -29.3 -6.1 -20.6 30.6 64 64 A D T 3 S+ 0 0 98 2,-0.1 2,-0.1 75,-0.0 -3,-0.0 0.205 87.5 139.0-106.4 13.2 -2.8 -18.7 30.1 65 65 A T < - 0 0 23 -3,-1.9 24,-0.6 74,-0.1 2,-0.5 -0.346 34.9-162.1 -68.7 135.1 -1.9 -20.1 26.7 66 66 A I E -gh 89 139C 7 72,-2.9 74,-2.9 22,-0.1 2,-0.3 -0.981 17.9-131.6-113.8 125.6 -0.4 -17.8 24.0 67 67 A I E -gh 90 140C 2 22,-2.6 24,-3.2 -2,-0.5 2,-0.4 -0.592 31.1-178.1 -75.2 130.7 -0.5 -19.0 20.4 68 68 A L E +g 91 0C 0 72,-2.7 24,-0.2 -2,-0.3 22,-0.0 -0.992 9.8 160.9-138.1 130.3 2.9 -18.5 18.8 69 69 A E E -g 92 0C 5 22,-1.6 24,-1.8 -2,-0.4 2,-0.8 -0.989 35.8-130.1-148.6 136.5 4.1 -19.2 15.2 70 70 A P E +g 93 0C 18 0, 0.0 2,-0.3 0, 0.0 24,-0.2 -0.792 55.5 133.0 -81.0 111.3 7.0 -18.2 12.9 71 71 A T - 0 0 0 22,-2.4 233,-0.1 -2,-0.8 -2,-0.1 -0.918 41.5-177.9-162.7 133.8 5.4 -17.1 9.6 72 72 A S S S+ 0 0 6 -2,-0.3 2,-0.1 231,-0.3 232,-0.1 0.219 76.5 64.8-109.0 11.9 5.6 -14.2 7.2 73 73 A G S >> S- 0 0 3 232,-0.5 4,-0.9 230,-0.1 3,-0.7 -0.203 107.6 -58.3-117.2-157.8 2.7 -15.7 5.1 74 74 A N H 3> S+ 0 0 5 230,-0.3 4,-2.9 1,-0.2 5,-0.2 0.730 119.4 69.2 -63.3 -27.3 -1.0 -16.6 5.1 75 75 A T H 3> S+ 0 0 0 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.930 99.3 50.8 -60.0 -41.6 -0.6 -19.0 8.1 76 76 A G H <> S+ 0 0 0 -3,-0.7 4,-2.3 2,-0.2 -1,-0.2 0.892 111.5 47.7 -58.3 -40.2 0.0 -15.9 10.2 77 77 A I H X S+ 0 0 0 -4,-0.9 4,-2.4 2,-0.2 -2,-0.2 0.945 113.4 47.1 -68.8 -47.8 -3.1 -14.2 8.8 78 78 A A H X S+ 0 0 0 -4,-2.9 4,-2.8 2,-0.2 5,-0.2 0.916 114.4 46.5 -57.3 -50.2 -5.3 -17.3 9.4 79 79 A L H X S+ 0 0 0 -4,-2.9 4,-3.0 -5,-0.2 5,-0.2 0.907 111.3 52.2 -61.0 -43.2 -4.0 -17.8 12.9 80 80 A A H X S+ 0 0 1 -4,-2.3 4,-1.4 -5,-0.3 -2,-0.2 0.904 112.9 45.0 -59.7 -43.0 -4.5 -14.2 13.7 81 81 A M H X S+ 0 0 6 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.904 115.0 46.9 -66.6 -44.9 -8.1 -14.4 12.4 82 82 A V H X S+ 0 0 0 -4,-2.8 4,-2.8 1,-0.2 -2,-0.2 0.888 111.2 51.7 -67.8 -37.0 -8.9 -17.6 14.2 83 83 A C H X>S+ 0 0 2 -4,-3.0 5,-2.3 2,-0.2 4,-2.0 0.834 107.9 52.9 -66.6 -32.0 -7.3 -16.3 17.5 84 84 A A H <5S+ 0 0 55 -4,-1.4 -2,-0.2 -5,-0.2 -1,-0.2 0.938 113.2 42.9 -67.8 -46.4 -9.5 -13.2 17.2 85 85 A A H <5S+ 0 0 43 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.917 119.2 44.6 -60.6 -45.1 -12.6 -15.4 16.9 86 86 A R H <5S- 0 0 62 -4,-2.8 -2,-0.2 -5,-0.1 -1,-0.2 0.771 109.0-122.1 -72.5 -28.0 -11.4 -17.7 19.7 87 87 A G T <5 + 0 0 65 -4,-2.0 2,-0.3 1,-0.3 -3,-0.2 0.731 62.1 147.0 86.3 26.2 -10.4 -14.8 21.9 88 88 A Y < - 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0 0 51 -2,-0.1 4,-1.6 1,-0.1 -1,-0.1 -0.076 18.8-122.7 -52.3 152.2 5.9 -5.5 4.1 100 100 A L H > S+ 0 0 112 2,-0.2 4,-2.0 1,-0.2 -1,-0.1 0.798 112.2 59.0 -66.2 -30.0 4.3 -2.8 6.3 101 101 A E H > S+ 0 0 125 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.903 105.2 48.1 -65.6 -45.0 0.9 -3.6 4.7 102 102 A R H > S+ 0 0 18 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.877 110.1 52.6 -62.0 -41.3 1.1 -7.3 5.9 103 103 A R H X S+ 0 0 41 -4,-1.6 4,-2.4 1,-0.2 -2,-0.2 0.911 108.5 50.9 -60.0 -43.5 2.0 -6.0 9.4 104 104 A M H X S+ 0 0 118 -4,-2.0 4,-1.6 2,-0.2 -1,-0.2 0.834 108.8 51.5 -63.2 -36.1 -1.0 -3.8 9.4 105 105 A L H X S+ 0 0 48 -4,-1.6 4,-1.1 2,-0.2 -2,-0.2 0.934 111.1 46.3 -69.3 -47.9 -3.3 -6.7 8.4 106 106 A L H ><>S+ 0 0 0 -4,-2.2 5,-2.2 1,-0.2 3,-0.5 0.905 113.4 49.2 -58.8 -44.9 -2.0 -8.9 11.2 107 107 A R H ><5S+ 0 0 130 -4,-2.4 3,-1.6 1,-0.2 -1,-0.2 0.830 102.0 64.1 -65.2 -31.3 -2.3 -6.1 13.8 108 108 A A H 3<5S+ 0 0 84 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.850 103.4 47.4 -61.4 -34.1 -5.9 -5.5 12.5 109 109 A Y T <<5S- 0 0 68 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.397 126.6-105.5 -84.3 -0.2 -6.8 -9.0 13.7 110 110 A G T < 5 + 0 0 53 -3,-1.6 -20,-0.4 1,-0.3 -3,-0.2 0.631 68.2 151.5 84.9 14.2 -5.1 -8.2 17.0 111 111 A A < - 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