==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ANTIMICROBIAL 06-JAN-06 2CBQ . COMPND 2 MOLECULE: NEOCARZINOSTATIN; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES CARZINOSTATICUS; . AUTHOR A.DREVELLE,M.GRAILLE,B.HEYD,I.SOREL,N.ULRYCK,F.PECORARI, . 671 6 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28099.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 461 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 1.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 262 39.0 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 . 24 3.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.9 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 . 86 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 54 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 1.0 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+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 . 4 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 . 2 10 0 12 13 10 1 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 6 0 0 0 6 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 2 A A 0 0 130 0, 0.0 2,-0.1 0, 0.0 24,-0.1 0.000 360.0 360.0 360.0 158.9 5.4 12.2 9.0 2 3 A P - 0 0 53 0, 0.0 103,-0.5 0, 0.0 2,-0.3 -0.370 360.0-173.2 -63.0 133.7 3.8 15.5 10.3 3 4 A T E -A 23 0A 81 20,-2.5 20,-2.5 101,-0.2 2,-0.3 -0.853 6.3-172.5-125.9 164.6 0.4 16.4 8.8 4 5 A A E -A 22 0A 22 -2,-0.3 2,-0.3 18,-0.2 18,-0.2 -0.982 4.3-161.0-152.8 156.1 -1.8 19.4 9.1 5 6 A T E -A 21 0A 70 16,-2.0 16,-2.4 -2,-0.3 2,-0.5 -0.988 7.6-155.3-142.5 150.9 -5.3 20.5 8.0 6 7 A V E -A 20 0A 6 -2,-0.3 14,-0.2 14,-0.2 3,-0.1 -0.976 22.0-141.3-129.4 116.7 -7.2 23.8 7.5 7 8 A T E S+A 19 0A 78 12,-2.1 12,-2.2 -2,-0.5 2,-0.1 -0.980 87.3 17.2-132.7 122.2 -11.0 23.7 7.8 8 9 A P S S+ 0 0 72 0, 0.0 -1,-0.3 0, 0.0 11,-0.1 0.633 76.0 163.3 -82.3 159.2 -12.5 25.3 6.1 9 10 A S + 0 0 34 -2,-0.1 101,-1.4 100,-0.1 2,-0.3 0.226 57.9 55.6-121.4 13.1 -9.8 25.9 3.4 10 11 A S S S+ 0 0 75 99,-0.2 101,-0.2 1,-0.1 3,-0.1 -0.975 95.2 27.7-144.0 156.9 -12.0 27.1 0.5 11 12 A G S S+ 0 0 63 -2,-0.3 100,-0.2 1,-0.2 -1,-0.1 0.748 82.6 162.7 64.5 21.7 -14.6 29.7 -0.2 12 13 A L - 0 0 3 98,-1.8 2,-0.2 -3,-0.1 -1,-0.2 -0.398 25.0-154.4 -73.8 149.0 -12.9 31.8 2.4 13 14 A S > - 0 0 69 -3,-0.1 3,-1.5 -2,-0.1 2,-0.3 -0.612 38.7 -73.0-113.6 176.5 -13.4 35.5 2.6 14 15 A D T 3 S+ 0 0 85 1,-0.2 55,-0.2 -2,-0.2 -1,-0.1 -0.571 123.4 18.8 -72.2 131.1 -11.2 38.2 4.0 15 16 A G T 3 S+ 0 0 30 53,-2.4 -1,-0.2 -2,-0.3 54,-0.2 0.427 87.8 152.1 89.9 -2.4 -11.2 38.0 7.8 16 17 A T < - 0 0 34 -3,-1.5 52,-2.5 52,-0.3 2,-0.6 -0.385 41.0-133.6 -65.1 138.3 -12.6 34.4 7.8 17 18 A V E - B 0 67A 32 50,-0.2 2,-0.3 -2,-0.1 50,-0.2 -0.846 27.9-179.1 -98.7 119.5 -11.6 32.3 10.9 18 19 A V E - B 0 66A 3 48,-2.9 48,-2.6 -2,-0.6 2,-0.5 -0.746 27.7-119.3-115.0 162.8 -10.3 28.8 10.2 19 20 A K E -AB 7 65A 32 -12,-2.2 -12,-2.1 -2,-0.3 2,-0.5 -0.903 23.5-161.7-103.1 123.1 -9.1 25.9 12.4 20 21 A V E -AB 6 64A 4 44,-2.6 44,-2.2 -2,-0.5 2,-0.4 -0.913 11.3-172.3-104.6 129.1 -5.5 24.8 11.8 21 22 A A E -AB 5 63A 17 -16,-2.4 -16,-2.0 -2,-0.5 2,-0.3 -0.985 7.3-162.8-128.9 133.7 -4.7 21.4 13.1 22 23 A G E -AB 4 62A 6 40,-3.7 40,-1.7 -2,-0.4 2,-0.3 -0.843 7.9-178.8-113.2 150.1 -1.4 19.6 13.4 23 24 A A E +A 3 0A 33 -20,-2.5 -20,-2.5 -2,-0.3 38,-0.2 -0.989 63.8 27.1-144.9 149.8 -0.6 15.9 13.9 24 25 A G S S+ 0 0 47 35,-0.6 36,-0.2 -2,-0.3 2,-0.2 0.856 85.0 142.1 66.7 32.8 2.5 13.9 14.2 25 26 A L - 0 0 14 35,-2.1 2,-0.6 34,-0.1 -1,-0.2 -0.443 61.9 -88.1 -94.9 174.0 4.3 16.9 15.6 26 27 A Q > - 0 0 134 -2,-0.2 3,-1.9 -3,-0.1 30,-0.3 -0.783 48.5-108.2 -92.5 123.5 6.9 16.7 18.4 27 28 A A T 3 S+ 0 0 27 -2,-0.6 30,-0.2 1,-0.3 31,-0.1 -0.193 98.5 10.0 -52.0 123.7 5.4 17.0 21.9 28 29 A G T 3 S+ 0 0 1 28,-3.2 482,-0.6 1,-0.3 -1,-0.3 0.117 97.1 124.6 95.4 -20.9 6.1 20.2 23.7 29 30 A T < - 0 0 27 -3,-1.9 27,-1.6 480,-0.3 -1,-0.3 -0.475 59.3-126.2 -77.0 142.3 7.5 21.9 20.6 30 31 A A E -C 55 0B 2 25,-0.2 2,-0.5 274,-0.2 69,-0.4 -0.676 21.0-164.6 -89.4 139.4 6.1 25.2 19.4 31 32 A Y E -C 54 0B 10 23,-3.5 23,-1.2 -2,-0.3 67,-0.3 -0.988 20.7-126.5-127.5 124.9 4.9 25.6 15.8 32 33 A W E -CD 53 97B 63 65,-3.8 65,-1.5 -2,-0.5 2,-0.6 -0.510 20.8-155.0 -67.1 129.8 4.3 28.9 14.2 33 34 A V E +CD 52 96B 1 19,-3.5 19,-1.6 -2,-0.2 2,-0.3 -0.948 34.1 145.1-108.3 114.0 0.8 28.9 12.7 34 35 A Y E - D 0 95B 12 61,-1.9 61,-2.4 -2,-0.6 2,-0.3 -0.963 49.9-112.2-150.7 164.8 0.6 31.4 9.8 35 36 A Q E + D 0 94B 2 12,-0.4 12,-1.4 -2,-0.3 2,-0.3 -0.731 45.5 161.5 -94.6 145.8 -0.7 32.4 6.4 36 37 A R E -ED 46 93B 33 57,-2.2 57,-2.2 -2,-0.3 2,-0.3 -0.961 27.5-158.0-156.4 172.5 1.8 32.6 3.6 37 38 A A E -E 45 0B 1 8,-1.6 8,-3.0 -2,-0.3 2,-1.1 -0.967 29.9-116.2-156.3 141.6 2.4 32.6 -0.2 38 39 A A E +E 44 0B 51 53,-0.5 6,-0.2 -2,-0.3 53,-0.2 -0.703 26.9 178.1 -87.1 99.7 5.5 31.7 -2.3 39 40 A V E S+ 0 0 17 -2,-1.1 2,-0.3 4,-1.0 -1,-0.2 0.493 80.6 12.9 -77.3 0.4 6.6 34.9 -4.0 40 41 A D E > S-E 43 0B 83 3,-1.0 3,-2.1 -3,-0.0 2,-0.1 -0.947 110.0 -68.5-163.8 158.3 9.5 32.7 -5.4 41 42 A T T 3 S- 0 0 138 -2,-0.3 3,-0.1 1,-0.3 -2,-0.1 -0.381 122.0 -6.2 -59.2 125.9 10.1 29.0 -5.5 42 43 A G T 3 S+ 0 0 68 1,-0.1 2,-0.6 -2,-0.1 -1,-0.3 0.494 111.4 112.6 67.9 1.8 10.7 27.8 -2.0 43 44 A V E < -E 40 0B 58 -3,-2.1 -3,-1.0 33,-0.0 -4,-1.0 -0.896 52.3-160.5-112.6 108.1 10.6 31.5 -0.8 44 45 A H E -E 38 0B 32 -2,-0.6 33,-0.5 -6,-0.2 2,-0.5 -0.647 13.7-159.4 -95.5 141.2 7.7 32.3 1.4 45 46 A A E -EF 37 76B 0 -8,-3.0 -8,-1.6 -2,-0.3 31,-0.2 -0.966 25.2-167.1-112.7 125.5 6.1 35.7 2.3 46 47 A S E -EF 36 75B 16 29,-3.4 29,-2.2 -2,-0.5 -10,-0.2 -0.620 26.2-121.9-114.6 173.2 4.0 35.7 5.5 47 48 A N >> + 0 0 7 -12,-1.4 3,-0.8 27,-0.2 4,-0.5 -0.816 24.5 174.9-115.0 88.2 1.5 37.7 7.4 48 49 A P G >4 S+ 0 0 19 0, 0.0 3,-0.8 0, 0.0 -1,-0.1 0.805 71.5 76.7 -64.0 -27.8 2.8 38.4 11.0 49 50 A A G 34 S+ 0 0 44 24,-0.3 228,-0.0 1,-0.3 -2,-0.0 0.872 111.5 22.0 -49.8 -44.3 -0.2 40.6 11.7 50 51 A D G <4 S+ 0 0 36 -3,-0.8 17,-0.5 -15,-0.1 -1,-0.3 0.280 95.4 135.9-108.8 7.8 -2.5 37.6 12.2 51 52 A L << + 0 0 24 -3,-0.8 2,-0.3 -4,-0.5 -17,-0.2 0.023 23.1 162.3 -48.3 162.5 0.3 35.1 13.0 52 53 A S E -C 33 0B 16 -19,-1.6 -19,-3.5 222,-0.0 2,-0.2 -0.927 18.8-141.2-168.3-178.2 -0.3 32.7 15.9 53 54 A S E -C 32 0B 9 -21,-0.3 2,-0.3 -2,-0.3 -21,-0.2 -0.800 3.9-148.7-147.0-169.3 1.2 29.4 17.1 54 55 A V E -C 31 0B 17 -23,-1.2 -23,-3.5 -2,-0.2 2,-0.5 -0.968 10.9-142.5-165.0 147.6 0.6 26.0 18.7 55 56 A T E -C 30 0B 29 -2,-0.3 -25,-0.2 -25,-0.2 8,-0.1 -0.969 30.7-123.2-122.3 114.3 2.4 23.5 21.0 56 57 A A - 0 0 0 -27,-1.6 -28,-3.2 -2,-0.5 6,-0.2 -0.278 27.3-132.4 -55.0 132.5 1.9 19.9 20.1 57 58 A D > - 0 0 37 4,-2.7 3,-3.3 -30,-0.2 424,-0.2 -0.149 44.4 -71.5 -76.9-178.3 0.5 18.0 23.1 58 59 A A T 3 S+ 0 0 56 422,-0.8 -31,-0.2 1,-0.3 423,-0.1 0.708 136.9 50.3 -47.6 -27.7 1.9 14.6 24.3 59 60 A N T 3 S- 0 0 135 421,-0.2 -35,-0.6 2,-0.2 -1,-0.3 0.280 120.4-107.3 -96.3 9.4 0.5 12.9 21.2 60 61 A G S < S+ 0 0 2 -3,-3.3 -35,-2.1 1,-0.3 2,-0.3 0.754 80.7 126.4 72.2 25.2 2.0 15.5 18.8 61 62 A S + 0 0 43 -38,-0.2 -4,-2.7 -37,-0.2 2,-0.3 -0.866 22.5 142.0-119.5 152.2 -1.4 17.0 18.2 62 63 A A E -B 22 0A 23 -40,-1.7 -40,-3.7 -2,-0.3 2,-0.3 -0.917 18.4-167.7-177.7 153.7 -2.8 20.6 18.4 63 64 A S E +B 21 0A 27 -42,-0.3 2,-0.3 -2,-0.3 -42,-0.2 -0.972 9.8 170.5-148.8 158.7 -5.2 22.9 16.7 64 65 A T E -B 20 0A 3 -44,-2.2 -44,-2.6 -2,-0.3 2,-0.4 -0.932 35.1 -87.9-158.5 178.5 -6.0 26.6 16.8 65 66 A S E -B 19 0A 14 -2,-0.3 2,-0.4 356,-0.2 358,-0.2 -0.804 35.2-173.3-100.8 140.0 -7.9 29.5 15.2 66 67 A L E -B 18 0A 1 -48,-2.6 -48,-2.9 -2,-0.4 2,-0.8 -0.998 18.4-143.0-135.0 133.5 -6.4 31.6 12.4 67 68 A T E -B 17 0A 42 -17,-0.5 -50,-0.2 -2,-0.4 2,-0.2 -0.858 25.1-159.5 -98.4 110.8 -7.8 34.7 10.8 68 69 A V - 0 0 0 -52,-2.5 -53,-2.4 -2,-0.8 2,-0.4 -0.516 2.2-150.8 -89.9 157.0 -7.0 34.6 7.1 69 70 A R - 0 0 73 -55,-0.2 18,-0.2 -2,-0.2 -55,-0.1 -0.959 20.4-142.3-128.6 144.9 -6.9 37.6 4.7 70 71 A R S S+ 0 0 85 -2,-0.4 17,-2.8 1,-0.2 18,-0.4 0.889 99.2 18.0 -68.4 -38.2 -7.5 37.8 1.0 71 72 A S E S+ G 0 86B 50 15,-0.2 2,-0.3 16,-0.1 -1,-0.2 -0.987 76.7 167.3-134.3 143.8 -4.7 40.4 0.9 72 73 A F E - G 0 85B 11 13,-1.7 13,-2.7 -2,-0.3 2,-0.9 -0.997 43.6 -98.8-155.3 156.3 -1.9 41.1 3.4 73 74 A E E - G 0 84B 62 -2,-0.3 2,-0.3 11,-0.2 -24,-0.3 -0.661 50.3-150.6 -77.4 106.8 1.4 42.8 3.9 74 75 A G E - G 0 83B 0 9,-2.2 8,-1.8 -2,-0.9 9,-1.6 -0.625 16.6-171.5 -91.0 140.1 3.9 40.0 3.4 75 76 A F E -FG 46 81B 2 -29,-2.2 -29,-3.4 -2,-0.3 6,-0.2 -0.905 20.4-126.2-122.0 149.6 7.3 39.7 5.0 76 77 A L E > -F 45 0B 29 4,-2.9 3,-1.7 -2,-0.3 -31,-0.2 -0.415 32.0-104.6 -88.0 168.7 10.0 37.1 4.1 77 78 A F T 3 S+ 0 0 123 -33,-0.5 -1,-0.1 1,-0.3 -32,-0.1 0.722 121.3 62.6 -65.3 -21.1 11.7 34.9 6.7 78 79 A D T 3 S- 0 0 65 2,-0.1 247,-0.4 179,-0.0 -1,-0.3 0.348 123.0-105.6 -86.5 7.8 14.7 37.1 6.6 79 80 A G S < S+ 0 0 0 -3,-1.7 178,-0.2 1,-0.3 -2,-0.1 0.258 73.4 143.2 89.4 -12.2 12.6 40.0 7.9 80 81 A T - 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