==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 29-JUL-13 4LXF . COMPND 2 MOLECULE: TREHALOSE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR R.ROY,G.S.BESRA,K.FUTTERER . 1116 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 40967.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 705 63.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 69 6.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 105 9.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 76 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 138 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 231 20.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 1.4 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 9 1 3 2 3 1 0 2 1 5 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 3 7 4 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 . 7 7 2 4 4 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 ANTIPARALLEL BRIDGES PER LADDER . 4 4 0 0 2 0 0 2 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 12 A P 0 0 141 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 149.3 20.1 -55.8 -16.8 2 13 A V + 0 0 51 17,-0.1 2,-0.6 1,-0.1 17,-0.1 0.738 360.0 72.5 -65.9 -26.1 23.5 -57.1 -18.1 3 14 A Q S S+ 0 0 83 94,-0.1 2,-0.2 101,-0.0 94,-0.1 -0.839 92.5 16.8-100.2 119.6 24.9 -53.6 -18.7 4 15 A G S S- 0 0 22 -2,-0.6 2,-0.4 92,-0.4 94,-0.0 -0.548 76.1 -95.1 118.2 176.1 25.8 -51.5 -15.7 5 16 A S - 0 0 32 -2,-0.2 2,-0.3 9,-0.1 9,-0.2 -0.998 38.6-167.3-134.5 135.4 26.4 -51.9 -12.0 6 17 A H E -A 13 0A 66 7,-2.1 7,-3.2 -2,-0.4 2,-0.7 -0.928 23.3-133.8-131.3 144.1 23.7 -51.4 -9.4 7 18 A V E -A 12 0A 61 -2,-0.3 2,-0.3 5,-0.3 5,-0.3 -0.871 29.0-165.2 -97.9 108.5 23.4 -51.0 -5.7 8 19 A E - 0 0 132 3,-2.3 2,-0.1 -2,-0.7 -2,-0.1 -0.900 65.6 -43.1-142.0 106.5 20.5 -53.3 -4.5 9 20 A G S S- 0 0 77 -2,-0.3 -2,-0.1 1,-0.1 3,-0.1 -0.900 122.8 -24.4-105.3 -23.5 19.7 -52.6 -1.8 10 21 A G S S+ 0 0 34 -2,-0.1 2,-0.4 1,-0.1 -1,-0.1 0.358 119.0 77.8-119.6 -4.7 22.8 -51.9 0.3 11 22 A V S S- 0 0 78 137,-0.1 -3,-2.3 136,-0.1 2,-0.8 -0.922 80.1-126.2-113.6 130.2 25.2 -54.1 -1.7 12 23 A V E -A 7 0A 7 -2,-0.4 2,-0.4 -5,-0.3 -5,-0.3 -0.651 33.0-161.6 -74.6 106.6 26.8 -53.0 -5.0 13 24 A E E -A 6 0A 34 -7,-3.2 -7,-2.1 -2,-0.8 -4,-0.0 -0.771 10.0-176.5 -97.7 136.5 25.9 -55.9 -7.4 14 25 A H - 0 0 63 -2,-0.4 -9,-0.1 -9,-0.2 2,-0.1 -0.924 26.4-106.2-130.8 152.2 27.8 -56.4 -10.6 15 26 A P - 0 0 11 0, 0.0 2,-0.2 0, 0.0 200,-0.0 -0.350 32.6-130.4 -72.8 159.8 27.5 -58.8 -13.6 16 27 A D > - 0 0 95 -2,-0.1 3,-1.0 1,-0.1 4,-0.3 -0.564 24.0-106.6-103.5 170.4 30.0 -61.7 -14.2 17 28 A A G > S+ 0 0 29 1,-0.2 3,-1.4 -2,-0.2 -1,-0.1 0.804 116.5 65.2 -65.5 -31.2 31.9 -62.8 -17.3 18 29 A K G 3 S+ 0 0 94 1,-0.3 -1,-0.2 4,-0.0 4,-0.1 0.705 88.9 68.9 -64.2 -21.6 29.6 -65.8 -17.7 19 30 A D G < S+ 0 0 94 -3,-1.0 -1,-0.3 2,-0.1 2,-0.2 0.679 101.4 51.4 -71.9 -19.8 26.7 -63.3 -18.4 20 31 A F S < S- 0 0 14 -3,-1.4 2,-0.1 -4,-0.3 86,-0.0 -0.684 101.7 -83.1-112.7 167.7 28.4 -62.3 -21.7 21 32 A G - 0 0 46 -2,-0.2 2,-0.5 1,-0.1 -1,-0.1 -0.461 45.9-120.0 -68.0 140.7 29.7 -64.2 -24.7 22 33 A S - 0 0 87 -2,-0.1 2,-0.2 -4,-0.1 198,-0.1 -0.738 21.9-133.4 -87.8 126.7 33.2 -65.6 -24.3 23 34 A A - 0 0 13 196,-1.7 2,-0.4 -2,-0.5 87,-0.1 -0.561 30.1-101.3 -77.6 142.1 35.8 -64.3 -26.9 24 35 A A - 0 0 62 -2,-0.2 2,-0.1 1,-0.1 92,-0.1 -0.489 37.6-139.0 -68.6 119.9 38.0 -67.0 -28.5 25 36 A A - 0 0 69 -2,-0.4 3,-0.1 1,-0.1 -1,-0.1 -0.465 15.3-116.9 -78.0 149.7 41.5 -67.0 -26.9 26 37 A L - 0 0 42 1,-0.2 -1,-0.1 -2,-0.1 3,-0.1 -0.386 50.4 -71.0 -77.0 161.0 44.7 -67.3 -28.9 27 38 A P - 0 0 109 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.373 67.3 -96.9 -52.4 128.7 47.0 -70.3 -28.5 28 39 A A + 0 0 79 -3,-0.1 235,-0.1 1,-0.1 236,-0.1 -0.341 52.4 169.3 -60.5 112.0 48.7 -69.8 -25.1 29 40 A D > - 0 0 65 234,-0.3 3,-1.2 -2,-0.3 4,-0.2 -0.946 16.5-168.1-125.3 106.3 52.1 -68.2 -25.6 30 41 A P T 3 S+ 0 0 84 0, 0.0 3,-0.2 0, 0.0 233,-0.1 0.664 86.4 44.9 -73.7 -14.2 53.5 -67.0 -22.3 31 42 A T T >> S+ 0 0 51 1,-0.1 3,-0.9 2,-0.1 4,-0.6 0.053 74.2 113.0-117.2 23.9 56.3 -64.9 -23.9 32 43 A W G X4 + 0 0 11 -3,-1.2 3,-1.1 1,-0.2 4,-0.4 0.852 69.3 65.0 -63.6 -36.3 54.3 -63.2 -26.7 33 44 A F G 34 S+ 0 0 0 1,-0.3 3,-0.4 -4,-0.2 -1,-0.2 0.717 95.5 59.2 -63.0 -22.9 54.8 -59.8 -25.1 34 45 A K G <4 S+ 0 0 42 -3,-0.9 -1,-0.3 1,-0.2 -2,-0.2 0.824 111.4 39.8 -71.2 -33.9 58.5 -60.0 -25.7 35 46 A H S << S+ 0 0 84 -3,-1.1 2,-0.3 -4,-0.6 -1,-0.2 0.302 97.6 109.1 -98.1 5.9 58.0 -60.3 -29.5 36 47 A A - 0 0 2 -4,-0.4 2,-0.6 -3,-0.4 36,-0.1 -0.645 54.3-153.6 -97.0 140.5 55.2 -57.8 -29.7 37 48 A V - 0 0 3 -2,-0.3 36,-1.7 361,-0.1 37,-1.5 -0.964 27.8-145.9-101.1 120.2 55.0 -54.3 -31.2 38 49 A F E -bc 74 400B 0 361,-2.5 363,-3.0 -2,-0.6 2,-0.5 -0.613 9.7-156.5 -91.1 147.6 52.3 -52.4 -29.4 39 50 A Y E -bc 75 401B 0 35,-2.4 37,-2.8 -2,-0.2 2,-0.5 -0.964 10.3-152.9-126.4 110.2 50.0 -49.8 -31.0 40 51 A E E +bc 76 402B 8 361,-3.0 363,-2.6 -2,-0.5 2,-0.4 -0.746 22.1 172.2 -92.2 122.9 48.4 -47.3 -28.5 41 52 A V - 0 0 0 35,-2.6 2,-0.4 -2,-0.5 3,-0.1 -0.986 33.3-132.5-140.3 127.1 45.1 -45.9 -29.6 42 53 A L >> - 0 0 23 -2,-0.4 4,-1.1 35,-0.2 3,-0.6 -0.642 17.8-146.1 -69.2 124.5 42.4 -43.7 -28.1 43 54 A V H >> S+ 0 0 7 -2,-0.4 4,-0.6 1,-0.2 3,-0.6 0.917 99.4 54.0 -58.7 -45.1 39.0 -45.3 -28.7 44 55 A R H 34 S+ 0 0 46 1,-0.2 11,-2.0 2,-0.1 -1,-0.2 0.767 112.4 44.6 -57.6 -29.4 37.4 -41.8 -29.0 45 56 A A H <4 S+ 0 0 0 -3,-0.6 376,-3.1 9,-0.1 -1,-0.2 0.636 100.5 64.7 -97.1 -17.6 40.0 -40.7 -31.7 46 57 A F H << S- 0 0 0 -4,-1.1 2,-0.3 -3,-0.6 -2,-0.1 0.994 106.8 -17.0 -79.5 -67.8 40.3 -43.7 -34.1 47 58 A F < - 0 0 43 -4,-0.6 9,-2.2 9,-0.3 2,-0.8 -0.983 47.8-142.1-151.3 134.7 37.0 -44.3 -36.0 48 59 A D + 0 0 6 383,-2.5 385,-0.3 -2,-0.3 7,-0.2 -0.831 28.3 160.1-102.4 104.1 33.3 -43.4 -35.6 49 60 A A S S+ 0 0 53 -2,-0.8 -1,-0.2 5,-0.2 6,-0.1 0.754 74.8 55.1 -91.8 -29.8 31.0 -46.2 -36.6 50 61 A S S S- 0 0 69 4,-0.3 -1,-0.1 1,-0.0 5,-0.1 0.533 101.4-130.2 -80.8 -7.5 27.8 -45.0 -34.7 51 62 A A S S+ 0 0 44 3,-0.1 384,-0.2 1,-0.1 4,-0.1 0.774 71.9 125.6 59.1 31.0 28.0 -41.7 -36.5 52 63 A D S S- 0 0 75 2,-0.4 3,-0.1 49,-0.1 -1,-0.1 0.529 84.8-106.7 -92.2 -8.8 27.7 -39.9 -33.1 53 64 A G S S+ 0 0 2 1,-0.3 387,-1.6 386,-0.1 2,-0.3 0.126 93.5 92.8 101.5 -19.2 30.8 -37.8 -33.6 54 65 A S S S- 0 0 5 385,-0.2 -2,-0.4 47,-0.1 -4,-0.3 -0.845 81.1-109.9-107.4 145.0 32.9 -39.8 -31.1 55 66 A G - 0 0 0 -11,-2.0 -7,-0.3 -2,-0.3 2,-0.3 -0.409 42.1-171.3 -70.3 148.8 35.1 -42.8 -31.9 56 67 A D > - 0 0 8 -9,-2.2 4,-1.7 -2,-0.1 -9,-0.3 -0.863 39.4-102.1-141.2 169.7 33.9 -46.2 -30.7 57 68 A L H > S+ 0 0 0 45,-1.9 4,-1.7 -2,-0.3 5,-0.1 0.880 120.5 54.7 -61.1 -41.3 34.8 -49.9 -30.3 58 69 A R H > S+ 0 0 42 44,-0.4 4,-1.2 1,-0.2 -1,-0.2 0.853 107.1 52.4 -59.3 -36.2 32.7 -50.8 -33.3 59 70 A G H > S+ 0 0 0 -12,-0.4 4,-0.9 1,-0.2 -2,-0.2 0.874 105.4 53.4 -67.2 -39.7 34.8 -48.3 -35.3 60 71 A L H < S+ 0 0 2 -4,-1.7 3,-0.4 -13,-0.2 -1,-0.2 0.849 103.8 57.5 -62.8 -36.8 38.0 -49.9 -34.1 61 72 A I H >< S+ 0 0 42 -4,-1.7 3,-1.2 1,-0.2 4,-0.3 0.873 103.5 52.7 -61.4 -39.7 36.8 -53.3 -35.3 62 73 A D H 3< S+ 0 0 53 -4,-1.2 3,-0.4 1,-0.2 -1,-0.2 0.774 107.3 53.6 -65.9 -26.3 36.4 -51.8 -38.9 63 74 A R T 3X S+ 0 0 61 -4,-0.9 4,-1.5 -3,-0.4 -1,-0.2 0.266 78.7 95.8 -97.0 10.1 40.0 -50.6 -38.8 64 75 A L H <> S+ 0 0 0 -3,-1.2 4,-2.8 1,-0.2 5,-0.2 0.830 77.0 60.0 -71.5 -34.2 41.6 -53.9 -37.9 65 76 A D H > S+ 0 0 92 -3,-0.4 4,-1.9 -4,-0.3 -1,-0.2 0.866 106.9 49.0 -57.9 -38.1 42.5 -54.8 -41.5 66 77 A Y H > S+ 0 0 9 2,-0.2 4,-2.7 -4,-0.2 -2,-0.2 0.900 111.7 46.8 -67.8 -45.1 44.6 -51.6 -41.5 67 78 A L H X>S+ 0 0 0 -4,-1.5 4,-2.2 2,-0.2 5,-1.6 0.893 113.1 48.8 -67.4 -40.3 46.4 -52.4 -38.3 68 79 A Q H <5S+ 0 0 87 -4,-2.8 -1,-0.2 2,-0.2 -2,-0.2 0.890 112.0 50.4 -61.7 -41.5 47.0 -56.0 -39.5 69 80 A W H <5S+ 0 0 45 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.909 109.0 50.3 -63.1 -44.9 48.3 -54.6 -42.7 70 81 A L H <5S- 0 0 2 -4,-2.7 -2,-0.2 -5,-0.1 -1,-0.2 0.880 115.7-123.4 -60.0 -40.6 50.6 -52.1 -40.9 71 82 A G T <5 + 0 0 5 -4,-2.2 2,-0.3 1,-0.2 -3,-0.2 0.837 51.4 154.3 100.9 41.8 51.8 -55.1 -38.9 72 83 A I < - 0 0 0 -5,-1.6 -1,-0.2 1,-0.1 -34,-0.1 -0.786 31.4-154.7 -98.7 146.8 51.3 -54.5 -35.2 73 84 A D S S+ 0 0 36 -36,-1.7 48,-2.2 -2,-0.3 2,-0.3 0.690 72.4 23.8 -96.3 -22.4 50.9 -57.4 -32.8 74 85 A C E -bd 38 121B 0 -37,-1.5 -35,-2.4 46,-0.2 2,-0.4 -0.977 63.3-141.5-152.9 133.5 48.8 -55.8 -30.0 75 86 A I E -bd 39 122B 0 46,-3.4 48,-2.6 -2,-0.3 2,-0.5 -0.744 15.8-156.5 -92.8 138.4 46.5 -52.9 -29.5 76 87 A W E -bd 40 123B 1 -37,-2.8 -35,-2.6 -2,-0.4 48,-0.2 -0.976 7.2-163.0-121.7 121.4 46.6 -50.9 -26.3 77 88 A L E - d 0 124B 0 46,-2.7 48,-1.4 -2,-0.5 -35,-0.2 -0.887 14.7-134.4-107.8 127.0 43.6 -48.9 -25.2 78 89 A P - 0 0 16 0, 0.0 -35,-0.2 0, 0.0 11,-0.0 -0.264 64.1 -50.4 -59.6 165.1 43.6 -46.1 -22.6 79 90 A P + 0 0 14 0, 0.0 -36,-0.1 0, 0.0 47,-0.1 -0.076 55.6 170.2 -48.5 132.3 40.7 -46.3 -20.1 80 91 A F + 0 0 1 45,-0.2 19,-2.9 -3,-0.1 22,-0.2 0.147 35.4 125.1-126.0 14.8 37.3 -46.9 -21.6 81 92 A Y E S-J 98 0C 1 8,-0.3 17,-0.2 17,-0.2 14,-0.1 -0.277 78.1 -75.2 -71.5 160.3 35.4 -47.7 -18.4 82 93 A D E S+J 94 0C 25 15,-2.2 11,-2.4 12,-0.8 12,-1.5 -0.373 71.4 156.3 -55.2 130.0 32.3 -45.8 -17.3 83 94 A S - 0 0 4 9,-0.2 9,-0.1 10,-0.2 5,-0.0 -0.989 57.3-129.9-159.3 147.6 33.5 -42.4 -16.0 84 95 A P - 0 0 58 0, 0.0 4,-0.1 0, 0.0 8,-0.1 0.566 51.2-130.6 -76.4 -9.4 32.3 -38.8 -15.4 85 96 A L + 0 0 67 6,-0.4 3,-0.5 2,-0.1 7,-0.1 0.820 62.6 139.6 64.9 38.5 35.5 -37.9 -17.3 86 97 A R S S+ 0 0 96 1,-0.3 -1,-0.1 5,-0.2 108,-0.1 0.639 85.2 25.1 -81.3 -16.4 36.8 -35.3 -14.8 87 98 A D S > S- 0 0 47 4,-0.1 3,-2.6 107,-0.1 4,-0.3 -0.494 127.5 -77.6-146.9 70.2 40.3 -36.7 -15.4 88 99 A G T 3 S- 0 0 59 -3,-0.5 -2,-0.0 1,-0.3 -5,-0.0 0.621 88.7 -61.0 50.3 24.4 40.5 -38.4 -18.9 89 100 A G T 3 S+ 0 0 4 2,-0.1 -1,-0.3 -9,-0.1 -8,-0.3 0.393 114.4 111.3 83.7 -2.9 38.6 -41.5 -17.8 90 101 A Y < + 0 0 26 -3,-2.6 2,-0.9 1,-0.2 -2,-0.2 0.534 62.5 79.1 -76.7 -7.6 41.3 -42.4 -15.3 91 102 A D S S- 0 0 0 -4,-0.3 -6,-0.4 -10,-0.1 2,-0.4 -0.801 81.9-156.0 -98.4 87.5 38.6 -41.6 -12.7 92 103 A I + 0 0 0 -2,-0.9 40,-3.0 38,-0.3 -9,-0.2 -0.523 26.4 174.8 -79.3 121.5 36.7 -44.9 -12.9 93 104 A R S S+ 0 0 73 -11,-2.4 2,-0.3 -2,-0.4 -10,-0.2 0.690 78.2 15.8 -91.9 -25.0 33.0 -44.8 -11.8 94 105 A D E -J 82 0C 8 -12,-1.5 -12,-0.8 3,-0.2 3,-0.5 -0.895 50.6-170.5-154.6 122.0 32.4 -48.5 -12.9 95 106 A F E S+ 0 0 1 -2,-0.3 -1,-0.1 1,-0.2 -2,-0.0 0.700 90.5 56.5 -78.4 -21.4 34.8 -51.3 -13.6 96 107 A Y E S+ 0 0 9 2,-0.0 -92,-0.4 1,-0.0 2,-0.4 0.383 101.3 60.2 -98.8 4.0 32.0 -53.6 -14.9 97 108 A K E S- 0 0 12 -3,-0.5 -15,-2.2 -94,-0.1 2,-0.2 -0.996 74.9-126.4-135.2 138.4 30.6 -51.3 -17.7 98 109 A V E -J 81 0C 8 -2,-0.4 -17,-0.2 -17,-0.2 7,-0.1 -0.544 47.1 -92.0 -73.0 141.7 32.0 -49.7 -20.8 99 110 A L >> - 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