==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 06-JUL-11 3SQZ . COMPND 2 MOLECULE: PUTATIVE HYDROXYMETHYLGLUTARYL-COA SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS MUTANS; . AUTHOR Y.H.LIU,T.M.FU,X.LIU,X.D.SU . 387 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16110.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 272 70.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 22 5.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 62 16.0 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 . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 0.3 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 . 21 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 109 28.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.6 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 1 1 2 0 3 0 1 1 1 0 0 2 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 0 1 1 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 . 1 3 1 2 0 1 0 2 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 . 1 2 0 0 0 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 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 0 135 0, 0.0 2,-0.6 0, 0.0 125,-0.0 0.000 360.0 360.0 360.0 122.0 -39.4 24.5 -20.9 2 2 A R + 0 0 66 168,-0.0 163,-2.9 170,-0.0 2,-0.4 -0.833 360.0 170.9 -96.9 123.5 -37.8 21.9 -18.8 3 3 A I E +A 164 0A 1 -2,-0.6 168,-2.7 168,-0.4 2,-0.3 -0.984 20.9 93.0-130.4 140.7 -38.9 18.3 -19.4 4 4 A G E -AB 163 170A 0 159,-2.1 159,-2.0 -2,-0.4 2,-0.6 -0.966 67.7 -13.5 174.7-154.4 -37.4 15.1 -18.0 5 5 A I E +AB 162 169A 1 164,-2.1 164,-2.2 -2,-0.3 163,-1.6 -0.674 43.3 171.5 -83.8 116.0 -37.3 12.4 -15.5 6 6 A D E + 0 0 1 155,-3.2 2,-0.3 -2,-0.6 -1,-0.2 0.821 67.9 8.0 -91.0 -40.3 -39.2 13.3 -12.3 7 7 A K E -A 161 0A 16 154,-1.0 154,-2.2 160,-0.1 2,-0.4 -0.988 59.1-155.6-144.7 148.3 -39.1 9.9 -10.5 8 8 A I E -A 160 0A 6 319,-0.4 2,-0.3 -2,-0.3 152,-0.2 -0.998 12.3-172.9-126.7 125.5 -37.3 6.6 -11.0 9 9 A G E -A 159 0A 1 150,-2.7 150,-2.6 -2,-0.4 2,-0.4 -0.857 2.0-167.1-112.7 153.1 -38.6 3.3 -9.6 10 10 A F E +A 158 0A 10 -2,-0.3 2,-0.4 148,-0.2 148,-0.2 -0.990 8.6 175.5-142.3 135.1 -36.9 -0.0 -9.6 11 11 A T E +A 157 0A 15 146,-2.2 146,-2.5 -2,-0.4 2,-0.2 -0.999 4.2 178.3-131.7 137.7 -38.1 -3.6 -8.8 12 12 A S - 0 0 12 -2,-0.4 144,-0.2 144,-0.2 2,-0.0 -0.671 38.2 -81.8-121.3-177.4 -36.2 -6.8 -9.1 13 13 A S - 0 0 3 142,-0.5 -1,-0.2 -2,-0.2 32,-0.1 -0.219 36.6-114.3 -78.4 176.6 -37.2 -10.4 -8.3 14 14 A Q S S+ 0 0 57 355,-0.5 326,-2.8 30,-0.1 2,-0.3 0.348 88.7 69.0 -98.5 5.6 -37.1 -11.9 -4.9 15 15 A Y E -Kl 44 340B 18 29,-0.9 29,-2.1 324,-0.3 2,-0.4 -0.892 59.6-159.6-126.6 154.8 -34.3 -14.5 -5.4 16 16 A V E -Kl 43 341B 7 324,-2.3 326,-2.4 -2,-0.3 2,-0.6 -0.990 11.0-152.2-137.9 141.2 -30.6 -14.3 -6.0 17 17 A L E -K 42 0B 0 25,-2.8 25,-2.3 -2,-0.4 2,-0.3 -0.971 23.1-140.5-108.3 117.1 -27.9 -16.6 -7.5 18 18 A N E >> -K 41 0B 49 -2,-0.6 4,-1.7 324,-0.4 3,-0.9 -0.629 9.9-135.0 -79.5 133.9 -24.5 -15.9 -6.0 19 19 A M H 3> S+ 0 0 4 21,-2.3 4,-2.9 -2,-0.3 5,-0.2 0.835 103.1 59.7 -62.1 -32.9 -21.8 -16.0 -8.6 20 20 A K H 3> S+ 0 0 142 20,-0.5 4,-2.0 1,-0.2 -1,-0.3 0.864 105.4 50.3 -63.4 -33.5 -19.5 -18.1 -6.4 21 21 A D H <> S+ 0 0 58 -3,-0.9 4,-2.2 2,-0.2 -1,-0.2 0.902 110.8 47.9 -68.8 -42.7 -22.2 -20.8 -6.2 22 22 A L H X S+ 0 0 2 -4,-1.7 4,-2.3 2,-0.2 6,-0.2 0.927 110.9 52.4 -61.7 -43.8 -22.5 -20.8 -10.0 23 23 A A H X>S+ 0 0 2 -4,-2.9 5,-2.2 1,-0.2 4,-1.0 0.926 109.3 49.0 -58.2 -46.3 -18.7 -21.0 -10.3 24 24 A E H ><5S+ 0 0 129 -4,-2.0 3,-0.5 1,-0.2 -1,-0.2 0.920 113.2 46.4 -60.5 -45.1 -18.6 -24.0 -8.0 25 25 A A H 3<5S+ 0 0 52 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.851 118.0 42.3 -66.9 -33.8 -21.3 -25.8 -9.9 26 26 A R H 3<5S- 0 0 69 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.462 108.6-117.1 -95.8 -3.1 -19.8 -25.1 -13.3 27 27 A G T <<5 + 0 0 72 -4,-1.0 2,-0.3 -3,-0.5 -3,-0.2 0.779 65.7 145.2 71.7 27.4 -16.2 -25.7 -12.4 28 28 A E < - 0 0 77 -5,-2.2 -1,-0.2 -6,-0.2 -2,-0.1 -0.693 61.5-103.5 -97.1 148.9 -15.2 -22.1 -13.2 29 29 A D >> - 0 0 98 -2,-0.3 3,-2.1 1,-0.2 4,-0.6 -0.594 29.9-139.0 -63.2 119.2 -12.6 -20.0 -11.4 30 30 A P H >> S+ 0 0 70 0, 0.0 4,-2.3 0, 0.0 3,-0.8 0.777 100.3 66.8 -57.4 -23.3 -14.8 -17.8 -9.2 31 31 A Q H 3>>S+ 0 0 114 1,-0.2 4,-2.3 2,-0.2 5,-2.0 0.738 84.5 71.1 -70.7 -20.7 -12.4 -14.9 -10.1 32 32 A K H <4>S+ 0 0 103 -3,-2.1 5,-1.4 3,-0.2 -1,-0.2 0.906 110.4 33.2 -55.9 -39.3 -13.7 -15.1 -13.7 33 33 A F H <<>S+ 0 0 8 -3,-0.8 6,-2.4 -4,-0.6 5,-0.9 0.941 122.1 43.9 -82.8 -51.2 -16.9 -13.7 -12.3 34 34 A S H <5S+ 0 0 52 -4,-2.3 -3,-0.2 4,-0.2 -2,-0.2 0.864 136.5 12.9 -66.7 -36.6 -15.7 -11.4 -9.5 35 35 A K T <5S+ 0 0 85 -4,-2.3 -3,-0.2 -5,-0.2 -1,-0.1 0.772 129.1 49.7-106.5 -40.1 -12.8 -9.9 -11.5 36 36 A G T - 0 0 3 0, 0.0 3,-2.0 0, 0.0 305,-0.1 -0.353 38.7 -95.5 -76.8 170.3 -39.7 -17.5 -10.9 47 47 A I T 3 S+ 0 0 27 303,-0.3 308,-0.1 1,-0.3 304,-0.0 0.743 123.4 59.0 -60.3 -23.8 -42.3 -18.2 -13.6 48 48 A T T 3 S+ 0 0 6 1,-0.2 327,-2.5 318,-0.1 2,-0.5 0.451 95.8 65.9 -89.7 0.5 -44.8 -16.0 -11.7 49 49 A D S < S+ 0 0 2 -3,-2.0 -1,-0.2 325,-0.2 2,-0.1 -0.919 72.6 150.7-123.7 101.9 -42.7 -12.8 -11.8 50 50 A D > - 0 0 10 -2,-0.5 4,-2.6 105,-0.0 5,-0.3 -0.379 62.3 -68.2-121.2-167.0 -42.4 -11.7 -15.4 51 51 A V H > S+ 0 0 3 29,-0.4 4,-1.9 1,-0.2 5,-0.1 0.881 129.8 47.5 -55.0 -40.6 -42.0 -8.6 -17.6 52 52 A V H > S+ 0 0 0 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.929 113.3 44.3 -69.5 -48.0 -45.4 -7.4 -16.6 53 53 A T H > S+ 0 0 3 2,-0.2 4,-2.4 1,-0.2 320,-0.2 0.901 115.3 47.8 -69.2 -39.3 -45.3 -7.9 -12.9 54 54 A L H X S+ 0 0 0 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.923 113.3 49.5 -63.9 -42.7 -41.8 -6.4 -12.6 55 55 A A H X S+ 0 0 0 -4,-1.9 4,-2.0 -5,-0.3 -2,-0.2 0.944 112.6 46.3 -61.9 -47.0 -42.9 -3.4 -14.7 56 56 A A H X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.897 111.9 52.4 -63.6 -40.2 -46.0 -2.9 -12.6 57 57 A G H X S+ 0 0 0 -4,-2.4 4,-1.2 2,-0.2 -1,-0.2 0.916 107.6 51.1 -60.0 -43.5 -43.9 -3.3 -9.4 58 58 A S H < S+ 0 0 0 -4,-2.4 4,-0.4 1,-0.2 101,-0.3 0.892 113.0 45.3 -66.0 -36.4 -41.4 -0.7 -10.5 59 59 A A H >X S+ 0 0 0 -4,-2.0 4,-2.3 1,-0.2 3,-1.6 0.874 105.6 60.6 -71.3 -37.0 -44.2 1.8 -11.3 60 60 A N H 3< S+ 0 0 76 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.796 95.4 65.4 -60.8 -26.6 -45.9 1.1 -8.0 61 61 A E T 3< S+ 0 0 80 -4,-1.2 -1,-0.3 -3,-0.2 -2,-0.2 0.764 118.9 17.5 -61.7 -29.1 -42.7 2.3 -6.3 62 62 A I T <4 S+ 0 0 23 -3,-1.6 2,-0.2 -4,-0.4 -2,-0.2 0.631 92.3 106.4-124.5 -19.8 -43.2 5.8 -7.5 63 63 A L < - 0 0 21 -4,-2.3 2,-0.2 4,-0.1 -4,-0.0 -0.494 42.1-165.5 -81.9 136.9 -46.8 6.7 -8.8 64 64 A T > - 0 0 65 -2,-0.2 4,-2.1 1,-0.1 5,-0.2 -0.581 39.5-101.7-100.8 171.2 -49.2 8.8 -6.8 65 65 A A H > S+ 0 0 84 1,-0.2 4,-1.4 2,-0.2 5,-0.1 0.896 125.3 53.3 -58.3 -39.5 -52.9 9.2 -7.4 66 66 A E H > S+ 0 0 120 1,-0.2 4,-1.3 2,-0.2 3,-0.3 0.913 106.4 51.7 -64.2 -41.6 -52.2 12.5 -9.2 67 67 A D H >> S+ 0 0 1 1,-0.2 4,-2.2 2,-0.2 3,-0.6 0.926 107.5 53.2 -57.3 -45.2 -49.7 10.8 -11.5 68 68 A K H 3< S+ 0 0 58 -4,-2.1 31,-2.6 1,-0.2 -1,-0.2 0.788 108.8 50.1 -64.0 -27.8 -52.3 8.2 -12.3 69 69 A E H 3< S+ 0 0 66 -4,-1.4 -1,-0.2 -3,-0.3 -2,-0.2 0.748 118.1 37.9 -77.7 -25.7 -54.8 10.9 -13.3 70 70 A K H << S+ 0 0 47 -4,-1.3 62,-1.7 -3,-0.6 2,-0.4 0.605 85.9 103.3-107.6 -15.5 -52.3 12.7 -15.5 71 71 A I E < +c 132 0A 0 -4,-2.2 62,-0.2 60,-0.2 28,-0.2 -0.562 34.9 167.3 -69.3 125.2 -50.4 9.9 -17.3 72 72 A D E + 0 0 36 60,-2.1 31,-2.1 -2,-0.4 2,-0.3 0.251 61.1 48.8-125.5 15.1 -51.7 9.6 -20.8 73 73 A M E -cd 133 103A 0 59,-0.6 61,-2.5 29,-0.3 2,-0.5 -0.949 56.1-173.8-152.4 131.6 -49.0 7.4 -22.3 74 74 A V E -cd 134 104A 0 29,-2.5 31,-1.9 -2,-0.3 2,-0.5 -0.994 9.9-173.3-125.9 119.5 -47.6 4.1 -21.0 75 75 A I E -cd 135 105A 0 59,-2.6 61,-3.0 -2,-0.5 2,-0.6 -0.971 9.5-160.4-119.8 125.0 -44.6 2.6 -22.9 76 76 A L E -cd 136 106A 0 29,-2.4 31,-2.4 -2,-0.5 2,-0.5 -0.924 4.7-164.8-103.7 113.9 -43.1 -0.8 -22.1 77 77 A A E +cd 137 107A 0 59,-3.5 61,-2.0 -2,-0.6 2,-0.3 -0.875 33.1 134.8 -92.3 125.1 -39.6 -1.3 -23.5 78 78 A T - 0 0 1 29,-1.8 31,-0.2 -2,-0.5 61,-0.1 -0.985 51.6-161.6-162.6 157.0 -38.7 -4.9 -23.4 79 79 A E S S+ 0 0 23 59,-0.3 60,-0.1 -2,-0.3 29,-0.1 0.069 90.6 73.7-122.9 19.8 -37.2 -7.9 -25.2 80 80 A S + 0 0 19 58,-0.4 -29,-0.4 61,-0.0 -1,-0.0 -0.220 69.7 167.5-122.0 38.6 -38.9 -10.3 -22.9 81 81 A S - 0 0 26 1,-0.1 3,-0.1 -3,-0.1 6,-0.1 -0.124 31.2-157.5 -61.6 152.5 -42.4 -10.0 -24.2 82 82 A V S S+ 0 0 42 4,-0.2 2,-0.3 1,-0.2 -1,-0.1 0.364 78.1 37.5-112.2 0.4 -45.2 -12.4 -23.2 83 83 A D - 0 0 71 3,-0.2 5,-0.2 2,-0.1 -1,-0.2 -0.979 63.1-145.8-144.7 153.9 -47.5 -11.8 -26.2 84 84 A Q S S+ 0 0 143 -2,-0.3 3,-0.1 -3,-0.1 -1,-0.1 0.585 100.6 21.0 -91.4 -13.2 -46.8 -11.2 -29.8 85 85 A S S S+ 0 0 114 1,-0.2 2,-0.4 2,-0.0 -2,-0.1 0.715 107.7 70.7-118.2 -58.4 -49.8 -8.9 -30.3 86 86 A K S S- 0 0 85 1,-0.1 -4,-0.2 -4,-0.1 2,-0.2 -0.536 80.7-125.9 -74.7 123.1 -50.9 -7.5 -26.9 87 87 A A >> - 0 0 16 -2,-0.4 3,-1.8 17,-0.2 4,-0.6 -0.453 7.4-135.8 -65.8 135.0 -48.5 -4.9 -25.5 88 88 A G H >> S+ 0 0 2 1,-0.3 4,-1.5 -2,-0.2 3,-0.6 0.788 101.6 74.2 -60.2 -25.1 -47.4 -5.7 -21.9 89 89 A A H 3> S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 -1,-0.3 0.782 84.5 64.3 -56.6 -31.8 -48.0 -2.0 -21.3 90 90 A V H <> S+ 0 0 57 -3,-1.8 4,-2.0 1,-0.2 -1,-0.2 0.920 102.8 47.6 -62.1 -42.1 -51.8 -2.6 -21.3 91 91 A Y H S+ 0 0 33 -4,-2.7 5,-2.0 1,-0.2 4,-0.5 0.919 115.5 40.1 -52.5 -46.2 -51.9 0.4 -17.3 94 94 A S H ><5S+ 0 0 75 -4,-2.0 3,-1.1 1,-0.2 -2,-0.2 0.933 112.7 52.3 -74.9 -44.4 -54.7 -1.7 -15.7 95 95 A L H 3<5S+ 0 0 40 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.830 113.5 46.1 -60.8 -32.9 -52.7 -3.0 -12.7 96 96 A L T 3<5S- 0 0 5 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.524 107.7-124.7 -88.0 -9.2 -51.7 0.5 -11.7 97 97 A G T < 5 + 0 0 51 -3,-1.1 -3,-0.2 -4,-0.5 -4,-0.1 0.856 43.4 175.9 69.1 34.3 -55.2 2.0 -12.2 98 98 A I < - 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