==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/INHIBITOR 15-DEC-11 3V4N . COMPND 2 MOLECULE: HMG-COA SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROCOCCUS FAECALIS; . AUTHOR D.A.SKAFF,K.X.RAMYAR,W.J.MCWHORTER,B.V.GEISBRECHT,H.M.MIZIOR . 1537 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 55831.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1056 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 87 5.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 237 15.4 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 . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 4 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 . 63 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 147 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 435 28.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 23 1.5 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 5 1 4 3 5 10 4 1 5 0 4 4 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 4 0 4 5 3 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 12 8 9 0 0 0 8 4 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 8 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 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 -3 A S 0 0 169 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 2.7 48.4 -21.8 7.3 2 -2 A T + 0 0 127 2,-0.1 0, 0.0 0, 0.0 0, 0.0 -0.896 360.0 29.8-147.2 171.0 45.1 -23.6 6.6 3 -1 A G S S- 0 0 77 -2,-0.3 3,-0.1 2,-0.0 0, 0.0 -0.164 93.4 -2.6 77.8-164.4 41.5 -23.1 5.4 4 0 A S S S- 0 0 116 1,-0.1 -2,-0.1 0, 0.0 2,-0.1 -0.189 83.6 -90.2 -62.2 152.3 40.0 -20.6 3.1 5 1 A M - 0 0 105 1,-0.1 -1,-0.1 125,-0.1 2,-0.1 -0.416 49.2-117.4 -60.8 136.1 42.0 -17.8 1.6 6 2 A T - 0 0 66 -2,-0.1 163,-2.5 -3,-0.1 2,-0.3 -0.422 27.7-164.9 -78.5 154.1 41.9 -14.7 3.9 7 3 A I E +A 168 0A 18 168,-0.4 168,-2.9 161,-0.3 2,-0.3 -0.996 34.4 81.2-137.9 139.7 40.4 -11.4 2.8 8 4 A G E S-AB 167 174A 0 159,-2.2 159,-2.2 -2,-0.3 2,-0.6 -0.977 72.6 -3.6 166.4-149.9 40.8 -8.0 4.4 9 5 A I E +AB 166 173A 1 164,-1.8 164,-2.2 -2,-0.3 163,-1.3 -0.682 43.4 172.5 -85.5 116.3 42.8 -4.9 4.9 10 6 A D E S+ 0 0 5 155,-3.1 2,-0.3 -2,-0.6 -1,-0.2 0.833 71.4 3.2 -89.0 -40.4 46.2 -5.1 3.1 11 7 A K E -A 165 0A 28 154,-1.0 154,-2.5 160,-0.1 -1,-0.4 -0.988 65.1-175.2-148.3 149.1 47.3 -1.5 3.7 12 8 A I E +A 164 0A 4 318,-0.4 2,-0.3 -2,-0.3 152,-0.2 -0.978 8.8 160.8-153.6 134.3 45.8 1.4 5.6 13 9 A S E -A 163 0A 2 150,-2.1 150,-2.9 -2,-0.3 2,-0.3 -0.983 19.9-144.9-151.2 156.1 46.8 5.1 6.1 14 10 A F E -A 162 0A 3 -2,-0.3 2,-0.4 148,-0.2 148,-0.2 -0.873 5.7-160.8-122.3 159.5 45.3 8.4 7.1 15 11 A F E -A 161 0A 19 146,-2.5 146,-2.3 -2,-0.3 47,-0.1 -0.998 8.2-179.8-136.5 139.3 45.8 12.0 6.1 16 12 A V - 0 0 2 -2,-0.4 144,-0.2 144,-0.2 -2,-0.0 -0.949 39.8 -88.2-131.6 155.2 44.9 15.2 7.9 17 13 A P - 0 0 0 0, 0.0 2,-0.6 0, 0.0 31,-0.1 -0.208 41.1-109.3 -60.2 155.9 45.4 18.8 6.9 18 14 A P S S+ 0 0 42 0, 0.0 326,-2.5 0, 0.0 2,-0.3 -0.005 92.9 76.0 -79.1 32.5 48.8 20.4 7.8 19 15 A Y E +t 344 0B 57 -2,-0.6 29,-1.4 29,-0.4 2,-0.3 -0.980 49.8 163.5-141.4 150.6 47.1 22.7 10.5 20 16 A Y E -tU 345 47B 34 324,-1.8 326,-2.9 -2,-0.3 2,-0.4 -0.985 24.9-136.1-157.1 162.0 45.8 22.3 14.0 21 17 A I E - U 0 46B 0 25,-1.8 25,-2.4 -2,-0.3 2,-0.3 -0.973 28.0-118.6-119.7 142.5 44.8 24.3 17.0 22 18 A D E > - U 0 45B 42 324,-0.5 4,-1.9 -2,-0.4 23,-0.2 -0.585 17.0-137.3 -76.8 137.9 45.7 23.4 20.6 23 19 A M H > S+ 0 0 0 21,-2.7 4,-2.0 -2,-0.3 -1,-0.1 0.715 103.6 56.6 -74.8 -20.4 42.6 22.7 22.8 24 20 A T H > S+ 0 0 43 20,-0.4 4,-2.5 2,-0.2 -1,-0.2 0.915 108.2 48.6 -70.3 -43.2 44.0 24.6 25.7 25 21 A A H > S+ 0 0 26 1,-0.2 4,-1.5 2,-0.2 -2,-0.2 0.887 112.5 48.5 -60.8 -40.7 44.3 27.7 23.4 26 22 A L H X S+ 0 0 0 -4,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.906 111.1 50.2 -66.4 -41.8 40.8 27.1 22.2 27 23 A A H <>S+ 0 0 0 -4,-2.0 5,-2.5 1,-0.2 4,-0.3 0.896 109.4 50.7 -63.3 -41.8 39.5 26.8 25.8 28 24 A E H <5S+ 0 0 132 -4,-2.5 3,-0.4 1,-0.2 -1,-0.2 0.834 111.8 48.3 -66.8 -32.2 41.3 30.0 26.9 29 25 A A H <5S+ 0 0 40 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.828 113.6 46.2 -74.9 -33.7 39.7 31.8 23.9 30 26 A R T <5S- 0 0 37 -4,-2.0 -1,-0.2 2,-0.1 -2,-0.2 0.313 111.6-120.9 -93.2 7.4 36.2 30.4 24.7 31 27 A N T 5 + 0 0 149 -3,-0.4 2,-0.3 -4,-0.3 -3,-0.2 0.897 69.7 126.1 55.8 46.2 36.6 31.3 28.4 32 28 A V S - 0 0 118 -2,-0.3 3,-2.4 1,-0.2 4,-0.4 -0.453 31.7-137.1 -62.6 124.5 38.3 25.4 31.8 34 30 A P T >> S+ 0 0 35 0, 0.0 4,-2.5 0, 0.0 3,-1.4 0.787 102.3 70.6 -55.0 -28.2 40.7 23.5 29.5 35 31 A G H 3>>S+ 0 0 24 1,-0.3 5,-2.4 2,-0.2 4,-2.2 0.784 85.0 69.4 -57.3 -28.3 39.9 20.4 31.5 36 32 A K H <4>S+ 0 0 142 -3,-2.4 5,-0.9 3,-0.2 -1,-0.3 0.854 112.1 28.8 -57.7 -36.5 36.5 20.5 29.8 37 33 A F H <4>S+ 0 0 17 -3,-1.4 6,-2.5 -4,-0.4 5,-1.2 0.895 122.8 46.2 -91.5 -49.8 38.2 19.6 26.5 38 34 A H H <5S+ 0 0 38 -4,-2.5 -3,-0.2 4,-0.3 -2,-0.2 0.849 136.4 10.2 -65.6 -36.0 41.2 17.5 27.6 39 35 A I T <5S+ 0 0 108 -4,-2.2 -3,-0.2 -5,-0.3 -2,-0.1 0.804 122.6 60.0-107.4 -53.8 39.3 15.4 30.1 40 36 A G T - 0 0 12 0, 0.0 3,-2.1 0, 0.0 305,-0.1 -0.384 39.5 -99.6 -82.2 167.0 41.5 25.9 4.5 51 47 A I T 3 S+ 0 0 27 1,-0.3 324,-0.0 303,-0.2 304,-0.0 0.661 118.7 70.3 -64.8 -16.0 39.0 26.2 1.7 52 48 A S T 3 S+ 0 0 9 316,-0.1 323,-3.2 1,-0.1 2,-0.5 0.437 92.7 68.3 -79.4 0.7 41.6 25.0 -0.8 53 49 A Q < + 0 0 3 -3,-2.1 2,-0.2 321,-0.2 321,-0.1 -0.972 61.2 162.5-126.7 120.0 41.4 21.5 0.8 54 50 A D > - 0 0 6 -2,-0.5 4,-2.0 90,-0.0 5,-0.2 -0.552 57.2 -78.2-121.6-172.3 38.3 19.3 0.4 55 51 A I H > S+ 0 0 2 29,-0.3 4,-2.6 1,-0.2 5,-0.2 0.798 129.2 54.9 -62.9 -27.9 37.5 15.6 0.9 56 52 A V H > S+ 0 0 2 2,-0.2 4,-3.0 1,-0.2 5,-0.3 0.920 105.7 52.6 -68.8 -43.2 39.1 14.8 -2.5 57 53 A T H > S+ 0 0 0 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.931 115.3 40.9 -54.1 -47.8 42.3 16.4 -1.3 58 54 A F H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 103,-0.2 0.904 115.7 49.2 -71.2 -42.1 42.3 14.3 1.8 59 55 A A H X S+ 0 0 2 -4,-2.6 4,-2.6 -5,-0.2 5,-0.2 0.913 111.9 49.2 -63.2 -43.0 41.2 11.1 0.1 60 56 A A H X S+ 0 0 0 -4,-3.0 4,-2.3 2,-0.2 -1,-0.2 0.906 112.7 46.6 -65.2 -42.9 43.9 11.5 -2.6 61 57 A N H X S+ 0 0 23 -4,-1.9 4,-0.9 -5,-0.3 -1,-0.2 0.909 114.1 48.1 -66.1 -41.1 46.7 12.1 -0.2 62 58 A A H < S+ 0 0 0 -4,-2.3 3,-0.5 1,-0.2 4,-0.3 0.918 115.1 44.5 -64.1 -45.3 45.6 9.2 2.0 63 59 A A H >X S+ 0 0 0 -4,-2.6 3,-1.8 1,-0.2 4,-1.4 0.867 105.3 61.2 -69.6 -36.9 45.3 6.8 -0.9 64 60 A E H 3< S+ 0 0 67 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.794 95.8 64.4 -60.3 -26.2 48.6 7.9 -2.5 65 61 A A T 3< S+ 0 0 41 -4,-0.9 -1,-0.3 -3,-0.5 -2,-0.2 0.650 114.4 27.4 -72.9 -15.5 50.3 6.7 0.7 66 62 A I T <4 S+ 0 0 9 -3,-1.8 2,-0.4 -4,-0.3 -2,-0.2 0.531 95.3 101.0-124.0 -9.7 49.4 3.1 0.1 67 63 A L < - 0 0 21 -4,-1.4 2,-0.2 4,-0.1 3,-0.0 -0.665 42.8-173.7 -91.9 132.0 49.0 2.5 -3.7 68 64 A T > - 0 0 60 -2,-0.4 4,-1.9 1,-0.1 5,-0.1 -0.609 43.4-101.7-103.7 173.2 51.6 0.9 -5.9 69 65 A K H > S+ 0 0 190 -2,-0.2 4,-1.0 1,-0.2 5,-0.1 0.888 124.8 53.3 -60.9 -39.6 51.5 0.6 -9.7 70 66 A E H >> S+ 0 0 146 1,-0.2 4,-1.4 2,-0.2 3,-0.7 0.913 106.4 51.4 -61.2 -45.8 50.4 -3.0 -9.3 71 67 A D H 3> S+ 0 0 2 1,-0.2 4,-2.1 2,-0.2 3,-0.5 0.917 104.5 57.4 -56.9 -45.2 47.5 -2.0 -7.0 72 68 A K H 3< S+ 0 0 50 -4,-1.9 31,-2.5 1,-0.3 -1,-0.2 0.759 109.4 45.2 -61.8 -26.2 46.3 0.5 -9.5 73 69 A E H << S+ 0 0 125 -4,-1.0 -1,-0.3 -3,-0.7 -2,-0.2 0.739 114.9 47.3 -85.9 -26.0 46.0 -2.2 -12.1 74 70 A A H < S+ 0 0 17 -4,-1.4 62,-2.0 -3,-0.5 2,-0.5 0.671 89.2 95.3 -90.3 -20.9 44.3 -4.7 -9.8 75 71 A I E < +c 136 0A 0 -4,-2.1 28,-0.2 60,-0.2 62,-0.2 -0.612 37.3 164.0 -75.1 121.8 41.7 -2.3 -8.3 76 72 A D E + 0 0 14 60,-1.7 31,-2.0 -2,-0.5 2,-0.3 0.210 63.4 50.3-122.7 15.0 38.4 -2.6 -10.1 77 73 A M E -cd 137 107A 8 59,-0.6 61,-2.1 29,-0.3 2,-0.4 -0.948 58.4-170.1-152.2 132.2 36.2 -0.8 -7.6 78 74 A V E -cd 138 108A 0 29,-2.5 31,-2.0 -2,-0.3 2,-0.4 -0.988 10.6-176.5-124.5 125.8 36.7 2.6 -5.8 79 75 A I E -cd 139 109A 0 59,-2.8 61,-2.7 -2,-0.4 2,-0.5 -0.980 10.6-167.4-129.5 128.5 34.5 3.6 -3.0 80 76 A V E -cd 140 110A 2 29,-1.9 31,-2.7 -2,-0.4 2,-0.5 -0.972 6.7-160.7-114.1 124.5 34.3 6.8 -1.0 81 77 A G E +cd 141 111A 0 59,-2.6 61,-2.1 -2,-0.5 2,-0.3 -0.910 32.6 137.4-100.5 127.8 32.3 6.9 2.3 82 78 A T - 0 0 0 29,-2.0 31,-0.2 -2,-0.5 61,-0.2 -0.991 48.9-162.0-162.0 157.7 31.4 10.5 3.4 83 79 A E S S+ 0 0 3 59,-0.4 60,-0.1 -2,-0.3 32,-0.1 0.012 90.3 73.4-127.0 21.3 28.8 12.8 4.8 84 80 A S S S+ 0 0 18 58,-0.4 -29,-0.3 390,-0.1 390,-0.1 -0.237 70.1 166.5-124.3 40.4 30.7 15.9 3.6 85 81 A S - 0 0 10 388,-0.3 3,-0.1 1,-0.1 6,-0.1 -0.111 32.0-158.3 -62.0 156.9 29.9 15.6 -0.2 86 82 A I S S+ 0 0 35 4,-0.2 492,-1.3 1,-0.2 2,-0.3 0.344 78.4 42.6-116.2 -0.0 30.6 18.4 -2.6 87 83 A D B -V 577 0C 13 490,-0.3 -1,-0.2 3,-0.1 5,-0.1 -0.990 62.7-148.9-144.2 149.0 28.1 17.2 -5.3 88 84 A E S S+ 0 0 2 488,-3.2 382,-0.3 -2,-0.3 410,-0.1 0.562 99.7 19.6 -91.4 -11.2 24.6 15.7 -5.1 89 85 A S S S+ 0 0 0 487,-0.3 410,-2.5 1,-0.2 2,-0.5 0.707 106.0 73.6-121.3 -57.3 25.1 13.5 -8.1 90 86 A K S S- 0 0 6 408,-0.2 -4,-0.2 1,-0.1 -1,-0.2 -0.547 78.2-126.6 -77.6 120.6 28.7 12.9 -9.0 91 87 A A >> - 0 0 1 -2,-0.5 3,-1.6 17,-0.2 4,-0.7 -0.377 6.9-135.7 -65.3 136.3 30.5 10.5 -6.7 92 88 A A H 3> S+ 0 0 8 1,-0.3 4,-1.8 2,-0.2 3,-0.2 0.765 102.9 72.0 -61.0 -24.0 33.7 11.8 -5.1 93 89 A A H 3> S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.754 87.2 62.6 -64.1 -26.0 35.1 8.4 -6.0 94 90 A V H <> S+ 0 0 0 -3,-1.6 4,-1.4 2,-0.2 -1,-0.2 0.934 106.2 42.0 -67.5 -46.7 35.2 9.3 -9.7 95 91 A V H X S+ 0 0 6 -4,-0.7 4,-2.5 -3,-0.2 5,-0.2 0.893 113.8 53.8 -66.6 -39.1 37.7 12.1 -9.3 96 92 A L H X S+ 0 0 1 -4,-1.8 4,-2.3 1,-0.2 -2,-0.2 0.896 103.4 57.0 -60.9 -40.8 39.7 10.0 -6.9 97 93 A H H <>S+ 0 0 10 -4,-2.2 5,-1.7 1,-0.2 4,-0.3 0.886 110.8 44.1 -57.2 -40.2 39.8 7.2 -9.5 98 94 A R H ><5S+ 0 0 107 -4,-1.4 3,-1.3 2,-0.2 -2,-0.2 0.936 112.7 49.3 -70.5 -48.0 41.4 9.7 -11.9 99 95 A L H 3<5S+ 0 0 10 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.833 111.1 50.0 -64.7 -33.1 43.9 11.2 -9.5 100 96 A M T 3<5S- 0 0 0 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.488 106.9-127.4 -85.0 -4.2 45.1 7.8 -8.3 101 97 A G T < 5 + 0 0 47 -3,-1.3 -3,-0.2 -4,-0.3 -2,-0.1 0.831 44.0 173.4 63.8 33.5 45.6 6.6 -11.9 102 98 A I < - 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