==== 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 LYASE 25-MAY-07 2Z2O . COMPND 2 MOLECULE: VIRGINIAMYCIN B LYASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR M.KORCZYNSKA,A.M.BERGHUIS . 1185 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 46675.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 805 67.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 518 43.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 24 2.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 52 4.4 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 . 84 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 84 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 25 2.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 24 2.0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 1 0 0 28 48 5 2 1 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 28 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 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 62 0, 0.0 2,-0.2 0, 0.0 294,-0.1 0.000 360.0 360.0 360.0 91.6 -13.1 5.0 -13.9 2 2 A E - 0 0 165 292,-0.3 292,-2.5 293,-0.1 2,-0.2 -0.392 360.0-145.8 -88.9-175.7 -11.0 1.9 -13.2 3 3 A F E -A 293 0A 76 290,-0.2 2,-0.4 -2,-0.2 290,-0.2 -0.684 27.0-115.8-152.3 174.3 -11.4 -0.7 -15.9 4 4 A K E -A 292 0A 118 288,-2.4 288,-2.4 -2,-0.2 2,-0.4 -0.997 22.5-166.1-132.5 134.8 -11.8 -3.9 -18.0 5 5 A L E +A 291 0A 34 -2,-0.4 2,-0.4 286,-0.2 286,-0.2 -0.993 7.7 178.9-124.0 123.1 -9.4 -5.2 -20.7 6 6 A Q E -A 290 0A 99 284,-2.7 284,-2.4 -2,-0.4 2,-0.4 -0.938 14.5-148.8-117.7 142.8 -10.3 -7.9 -23.1 7 7 A E E -A 289 0A 75 -2,-0.4 2,-0.4 282,-0.2 282,-0.2 -0.910 10.4-154.5-109.6 138.2 -8.0 -9.2 -26.0 8 8 A L E -A 288 0A 33 280,-3.5 280,-2.1 -2,-0.4 2,-0.3 -0.927 9.8-130.6-118.3 148.9 -9.3 -10.6 -29.2 9 9 A N - 0 0 105 -2,-0.4 278,-0.1 278,-0.2 2,-0.1 -0.661 15.2-144.3 -93.1 135.2 -7.8 -13.0 -31.6 10 10 A L - 0 0 13 276,-0.5 -1,-0.1 -2,-0.3 31,-0.0 -0.304 38.9 -91.8 -88.5 177.9 -7.5 -12.4 -35.3 11 11 A T S S+ 0 0 76 -2,-0.1 2,-0.3 37,-0.0 -1,-0.1 0.866 111.1 21.8 -65.6 -36.4 -7.9 -15.1 -37.9 12 12 A N S S- 0 0 89 274,-0.1 3,-0.4 0, 0.0 -2,-0.3 -0.852 84.3-114.5-119.8 164.0 -4.1 -15.8 -37.9 13 13 A Q S S+ 0 0 148 -2,-0.3 273,-0.1 1,-0.2 274,-0.1 -0.607 90.8 22.9 -91.0 161.9 -1.4 -15.1 -35.4 14 14 A D S S+ 0 0 96 271,-0.3 -1,-0.2 -2,-0.2 272,-0.1 0.881 73.4 143.9 56.2 40.7 1.6 -12.7 -35.9 15 15 A T - 0 0 3 -3,-0.4 20,-2.2 271,-0.3 19,-1.3 0.560 61.4-122.4 -89.1 -6.4 -0.3 -10.7 -38.5 16 16 A G - 0 0 0 268,-0.4 17,-2.7 17,-0.2 268,-0.2 0.923 27.3-157.2 66.7 51.4 1.1 -7.3 -37.4 17 17 A P E +D 32 0B 0 0, 0.0 15,-0.3 0, 0.0 269,-0.2 -0.320 30.2 150.6 -59.9 135.7 -2.1 -5.4 -36.5 18 18 A Y E + 0 0 10 13,-2.5 253,-2.1 1,-0.5 264,-0.3 0.553 46.7 41.9-137.7 -66.6 -1.2 -1.7 -36.8 19 19 A G E - 0 0 9 41,-0.6 12,-1.9 12,-0.2 -1,-0.5 -0.636 62.2-177.4 -93.5 153.6 -3.9 0.8 -37.8 20 20 A I E +D 30 0B 14 -2,-0.2 2,-0.3 10,-0.2 252,-0.3 -0.992 10.3 162.4-152.0 138.6 -7.4 0.6 -36.4 21 21 A T E -D 29 0B 31 8,-2.5 8,-2.7 -2,-0.3 2,-0.4 -0.938 24.2-134.7-147.3 168.8 -10.7 2.5 -36.9 22 22 A V E -D 28 0B 25 -2,-0.3 6,-0.2 6,-0.2 42,-0.1 -0.994 16.9-127.8-133.8 133.8 -14.4 1.9 -36.2 23 23 A S > - 0 0 22 4,-2.7 3,-2.1 -2,-0.4 6,-0.0 -0.283 34.8-103.7 -70.4 161.8 -17.5 2.6 -38.4 24 24 A D T 3 S+ 0 0 160 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.694 124.7 53.4 -60.8 -16.5 -20.4 4.6 -37.2 25 25 A K T 3 S- 0 0 174 2,-0.1 -1,-0.3 0, 0.0 18,-0.1 0.347 125.5-101.0-100.5 6.4 -22.3 1.3 -36.8 26 26 A G S < S+ 0 0 14 -3,-2.1 2,-0.3 1,-0.3 -2,-0.1 0.543 70.7 143.6 93.9 9.3 -19.5 -0.2 -34.7 27 27 A K - 0 0 95 15,-0.1 -4,-2.7 13,-0.0 2,-0.4 -0.674 43.4-137.8 -83.5 133.1 -17.5 -2.5 -37.1 28 28 A V E -DE 22 41B 2 13,-2.1 13,-2.8 -2,-0.3 2,-0.4 -0.814 16.7-164.9 -98.0 132.0 -13.8 -2.4 -36.4 29 29 A W E -DE 21 40B 25 -8,-2.7 -8,-2.5 -2,-0.4 2,-0.3 -0.961 10.4-179.6-116.0 133.6 -11.4 -2.2 -39.3 30 30 A I E -DE 20 39B 0 9,-2.5 9,-2.0 -2,-0.4 2,-0.4 -0.966 24.3-136.2-135.0 148.0 -7.7 -3.0 -38.9 31 31 A T E - E 0 38B 0 -12,-1.9 -13,-2.5 -2,-0.3 2,-0.5 -0.842 14.8-160.7 -95.1 148.4 -4.5 -3.0 -41.1 32 32 A Q E >> -DE 17 37B 0 5,-2.5 5,-1.9 -2,-0.4 4,-1.1 -0.921 4.2-171.0-131.9 99.4 -2.2 -6.0 -40.6 33 33 A H T 45S+ 0 0 15 -17,-2.7 25,-0.4 -2,-0.5 -17,-0.2 0.777 82.1 43.9 -75.4 -26.5 1.2 -5.2 -41.9 34 34 A K T 45S+ 0 0 92 -19,-1.3 -18,-0.2 1,-0.2 -1,-0.2 0.892 118.0 43.4 -81.3 -42.4 2.9 -8.7 -41.7 35 35 A A T 45S- 0 0 43 -20,-2.2 -2,-0.2 2,-0.1 -1,-0.2 0.659 105.3-133.1 -73.0 -16.7 -0.1 -10.6 -43.1 36 36 A N T <5 + 0 0 19 -4,-1.1 16,-2.7 -21,-0.4 2,-0.3 0.928 65.6 105.8 64.3 50.3 -0.5 -7.9 -45.8 37 37 A M E < -EF 32 51B 16 -5,-1.9 -5,-2.5 14,-0.2 2,-0.4 -0.947 64.5-128.5-149.5 167.8 -4.3 -7.6 -45.3 38 38 A I E -EF 31 50B 0 12,-2.1 12,-3.0 -2,-0.3 2,-0.4 -0.966 26.1-163.2-117.5 139.3 -7.1 -5.6 -43.8 39 39 A S E -EF 30 49B 0 -9,-2.0 -9,-2.5 -2,-0.4 2,-0.4 -0.947 9.4-155.1-123.8 145.7 -9.7 -7.2 -41.6 40 40 A C E -EF 29 48B 2 8,-2.4 8,-2.7 -2,-0.4 2,-0.5 -0.970 5.8-160.1-113.3 135.2 -13.2 -6.2 -40.5 41 41 A I E -EF 28 47B 6 -13,-2.8 -13,-2.1 -2,-0.4 6,-0.2 -0.979 15.3-151.5-113.0 116.0 -14.6 -7.5 -37.1 42 42 A N > - 0 0 36 4,-2.5 3,-2.3 -2,-0.5 -15,-0.1 -0.339 33.0 -95.4 -78.2 172.2 -18.4 -7.2 -37.0 43 43 A L T 3 S+ 0 0 148 1,-0.3 -1,-0.1 2,-0.1 -17,-0.0 0.838 126.7 58.4 -54.6 -34.7 -20.5 -6.8 -33.9 44 44 A D T 3 S- 0 0 123 2,-0.1 -1,-0.3 1,-0.1 -3,-0.0 0.570 119.3-113.3 -76.9 -1.8 -21.1 -10.5 -33.7 45 45 A G < + 0 0 43 -3,-2.3 2,-0.3 1,-0.3 -2,-0.1 0.460 68.8 142.2 89.1 -0.7 -17.2 -10.9 -33.6 46 46 A K - 0 0 130 -5,-0.0 -4,-2.5 1,-0.0 2,-0.4 -0.625 42.9-139.9 -76.3 136.5 -17.0 -12.6 -37.0 47 47 A I E -F 41 0B 39 -2,-0.3 2,-0.5 -6,-0.2 -6,-0.2 -0.793 12.3-164.3-103.2 131.4 -13.8 -11.5 -39.0 48 48 A T E -F 40 0B 51 -8,-2.7 -8,-2.4 -2,-0.4 2,-0.4 -0.966 15.7-145.4-111.5 127.1 -13.8 -10.8 -42.8 49 49 A E E -F 39 0B 62 -2,-0.5 -10,-0.2 -10,-0.2 -12,-0.0 -0.795 15.8-171.5 -97.8 140.5 -10.4 -10.7 -44.4 50 50 A Y E -F 38 0B 47 -12,-3.0 -12,-2.1 -2,-0.4 2,-0.1 -0.840 15.5-159.5-124.3 86.6 -9.4 -8.5 -47.3 51 51 A P E -F 37 0B 83 0, 0.0 -14,-0.2 0, 0.0 38,-0.1 -0.451 27.8-108.3 -67.8 139.8 -5.9 -9.6 -48.5 52 52 A L - 0 0 16 -16,-2.7 4,-0.1 1,-0.1 5,-0.0 -0.457 12.9-136.0 -70.4 146.0 -4.1 -6.9 -50.5 53 53 A P S S+ 0 0 75 0, 0.0 -1,-0.1 0, 0.0 38,-0.0 0.770 91.9 66.5 -64.1 -34.4 -3.7 -7.4 -54.3 54 54 A T S > S- 0 0 19 -18,-0.0 3,-0.5 1,-0.0 -2,-0.1 -0.861 86.8-129.8 -93.4 121.7 -0.0 -6.3 -54.0 55 55 A P T 3 S+ 0 0 95 0, 0.0 -19,-0.1 0, 0.0 -1,-0.0 -0.316 83.8 8.9 -67.9 151.3 2.4 -8.4 -52.1 56 56 A D T 3 S+ 0 0 136 1,-0.1 -22,-0.1 -22,-0.1 -23,-0.0 0.848 78.2 149.5 53.1 48.5 4.7 -7.0 -49.3 57 57 A A < - 0 0 0 -3,-0.5 19,-1.7 19,-0.1 20,-1.4 0.568 50.8-133.6 -88.8 -12.5 2.9 -3.6 -49.4 58 58 A K - 0 0 26 -25,-0.4 17,-2.3 17,-0.2 2,-0.2 0.967 23.4-151.0 45.6 66.0 3.5 -2.6 -45.7 59 59 A V E +G 74 0C 0 15,-0.3 15,-0.2 -27,-0.2 -1,-0.1 -0.443 27.8 162.9 -61.6 127.5 -0.2 -1.5 -45.1 60 60 A M E + 0 0 0 13,-2.2 -41,-0.6 1,-0.4 -29,-0.2 0.701 44.4 17.6-112.8 -84.0 -0.1 1.2 -42.4 61 61 A C E - 0 0 12 41,-0.7 12,-2.2 -43,-0.1 -1,-0.4 -0.647 55.5-173.7-102.3 160.0 -3.1 3.5 -41.8 62 62 A L E -G 72 0C 16 10,-0.2 2,-0.3 -2,-0.2 10,-0.2 -0.965 4.5-171.6-146.5 159.3 -6.7 3.4 -42.9 63 63 A T E -G 71 0C 19 8,-2.3 8,-2.9 -2,-0.3 2,-0.5 -0.983 23.3-126.8-149.7 151.1 -9.8 5.5 -42.7 64 64 A I E -G 70 0C 39 -2,-0.3 6,-0.2 6,-0.2 42,-0.2 -0.909 30.2-142.6-101.0 123.5 -13.5 5.1 -43.5 65 65 A S > - 0 0 13 4,-2.9 3,-2.1 -2,-0.5 46,-0.0 -0.240 29.3 -98.1 -80.5 172.6 -14.9 7.7 -45.9 66 66 A S T 3 S+ 0 0 105 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.741 125.4 55.4 -59.8 -28.7 -18.4 9.3 -45.8 67 67 A D T 3 S- 0 0 66 2,-0.1 -1,-0.3 1,-0.0 18,-0.1 0.343 121.3-107.3 -89.5 12.1 -19.6 6.9 -48.4 68 68 A G S < S+ 0 0 36 -3,-2.1 -2,-0.1 1,-0.3 2,-0.1 0.333 74.5 136.5 83.1 -3.2 -18.5 3.9 -46.2 69 69 A E - 0 0 11 -5,-0.1 -4,-2.9 1,-0.1 2,-0.6 -0.366 52.6-128.2 -75.6 152.1 -15.4 2.9 -48.3 70 70 A V E -GH 64 83C 3 13,-1.9 13,-2.8 -6,-0.2 2,-0.4 -0.910 23.9-168.4-105.8 123.2 -12.2 2.0 -46.6 71 71 A W E +GH 63 82C 6 -8,-2.9 -8,-2.3 -2,-0.6 2,-0.3 -0.859 12.3 171.7-113.0 142.7 -9.1 3.9 -47.8 72 72 A F E -GH 62 81C 0 9,-2.5 9,-3.6 -2,-0.4 2,-0.4 -0.987 28.4-115.2-147.0 166.8 -5.6 2.9 -46.8 73 73 A T E - H 0 80C 0 -12,-2.2 -13,-2.2 -2,-0.3 2,-0.7 -0.804 7.9-158.2-108.5 135.3 -1.9 3.4 -47.3 74 74 A E E >> -GH 59 79C 0 5,-2.8 5,-1.6 -2,-0.4 4,-1.2 -0.903 14.9-173.9-107.9 93.3 0.7 0.9 -48.7 75 75 A N T 45S+ 0 0 8 -17,-2.3 -17,-0.2 -2,-0.7 25,-0.2 0.800 79.5 34.4 -60.4 -38.6 3.9 2.3 -47.3 76 76 A A T 45S+ 0 0 58 -19,-1.7 -18,-0.2 1,-0.1 -1,-0.2 0.733 117.5 51.7 -88.9 -26.2 6.4 -0.0 -49.0 77 77 A A T 45S- 0 0 25 -20,-1.4 -2,-0.2 2,-0.1 -1,-0.1 0.577 102.8-125.2 -94.4 -5.3 4.5 -0.5 -52.3 78 78 A N T <5 + 0 0 12 -4,-1.2 16,-2.4 -21,-0.3 2,-0.3 0.891 67.4 123.5 68.7 42.5 4.0 3.3 -53.0 79 79 A K E < -HI 74 93C 35 -5,-1.6 -5,-2.8 14,-0.2 2,-0.4 -0.915 57.9-139.6-138.6 153.5 0.2 3.0 -53.3 80 80 A I E -HI 73 92C 0 12,-2.3 12,-3.0 -2,-0.3 2,-0.3 -0.952 29.9-154.5-107.1 130.2 -3.2 4.2 -51.9 81 81 A G E -HI 72 91C 0 -9,-3.6 -9,-2.5 -2,-0.4 2,-0.3 -0.839 11.7-167.6-108.0 160.5 -5.8 1.5 -51.5 82 82 A R E -HI 71 90C 23 8,-2.3 8,-2.4 -2,-0.3 2,-0.6 -0.991 11.1-158.2-144.9 129.7 -9.6 1.5 -51.5 83 83 A I E -HI 70 89C 4 -13,-2.8 -13,-1.9 -2,-0.3 6,-0.2 -0.947 24.3-147.8-105.4 109.0 -12.2 -1.1 -50.5 84 84 A T > - 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